(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol

C98H132N5O11S2+ — CID 160817191

IUPAC(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
SMILESCC(C)(C)c1cc(/C=C/c2cccnc2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(/C=C2\CCN(C=O)C2=O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(/C=C2\SC=NC2=O)cc(C(C)(C)C)c1O.CN1OCC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.C[N+]1=CS/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C21H27NO.C20H29NO3.C20H27NO3.C19H25NO2S.C18H23NO2S/c1-20(2,3)17-12-16(10-9-15-8-7-11-22-14-15)13-18(19(17)23)21(4,5)6;1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-24-21(7)18(14)23;1-19(2,3)15-10-13(11-16(17(15)23)20(4,5)6)9-14-7-8-21(12-22)18(14)24;1-18(2,3)13-8-12(9-14(16(13)21)19(4,5)6)10-15-17(22)20(7)11-23-15;1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-14,23H,1-6H3;10-12,22H,8-9H2,1-7H3;9-12,23H,7-8H2,1-6H3;8-11H,1-7H3;7-10,20H,1-6H3/p+1/b10-9+;14-10+;14-9+;;14-9-
InChIKeyCUIFXRQKSMJQIK-UATNZBLLSA-O
MW1620.29 g/mol
LogP22.38
Rot. Bonds7

About (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol

(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol (PubChem CID 160817191) has the molecular formula C98H132N5O11S2+ and a molecular weight of 1620.29 g/mol. Its IUPAC name is (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol.

Molecular Properties

Compound Name(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
PubChem CID160817191
Molecular FormulaC98H132N5O11S2+
Molecular Weight1620.29 g/mol
Exact Mass1618.94
IUPAC Name(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
SMILESCC(C)(C)c1cc(/C=C/c2cccnc2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(/C=C2\CCN(C=O)C2=O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(/C=C2\SC=NC2=O)cc(C(C)(C)C)c1O.CN1OCC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.C[N+]1=CS/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C21H27NO.C20H29NO3.C20H27NO3.C19H25NO2S.C18H23NO2S/c1-20(2,3)17-12-16(10-9-15-8-7-11-22-14-15)13-18(19(17)23)21(4,5)6;1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-24-21(7)18(14)23;1-19(2,3)15-10-13(11-16(17(15)23)20(4,5)6)9-14-7-8-21(12-22)18(14)24;1-18(2,3)13-8-12(9-14(16(13)21)19(4,5)6)10-15-17(22)20(7)11-23-15;1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-14,23H,1-6H3;10-12,22H,8-9H2,1-7H3;9-12,23H,7-8H2,1-6H3;8-11H,1-7H3;7-10,20H,1-6H3/p+1/b10-9+;14-10+;14-9+;;14-9-
InChIKeyCUIFXRQKSMJQIK-UATNZBLLSA-O
XLogP22.38
TPSA230.47 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001620.29
LogP ≤ 522.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol with MolForge

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Related Compounds

(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 162128976
(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one
CID 6439259
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one
CID 50943264
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 75587600
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide
CID 54460719
(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one
CID 88520129
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910888
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide
CID 54323019
2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile
CID 54120060
(3E,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
CID 2265242
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,3-thiazol-4-one
CID 142109495
tert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate
CID 54517477

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol?
The IUPAC name of (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol (CID 160817191) is (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol.
What is the SMILES notation for (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol?
The canonical SMILES for (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol is CC(C)(C)c1cc(/C=C/c2cccnc2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(/C=C2\CCN(C=O)C2=O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(/C=C2\SC=NC2=O)cc(C(C)(C)C)c1O.CN1OCC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.C[N+]1=CS/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.
What is the InChIKey of (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol?
The InChIKey is CUIFXRQKSMJQIK-UATNZBLLSA-O. The full InChI is InChI=1S/C21H27NO.C20H29NO3.C20H27NO3.C19H25NO2S.C18H23NO2S/c1-20(2,3)17-12-16(10-9-15-8-7-11-22-14-15)13-18(19(17)23)21(4,5)6;1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-24-21(7)18(14)23;1-19(2,3)15-10-13(11-16(17(15)23)20(4,5)6)9-14-7-8-21(12-22)18(14)24;1-18(2,3)13-8-12(9-14(16(13)21)19(4,5)6)10-15-17(22)20(7)11-23-15;1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-14,23H,1-6H3;10-12,22H,8-9H2,1-7H3;9-12,23H,7-8H2,1-6H3;8-11H,1-7H3;7-10,20H,1-6H3/p+1/b10-9+;14-10+;14-9+;;14-9-.
What are the key properties of (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol?
(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol has a molecular weight of 1620.29 g/mol, XLogP of 22.38, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol is sourced from PubChem (CID 160817191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).