3,5-ditert-butyl-4-hydroxy-N-[3-(2-hydroxy-3-methoxyphenyl)prop-2-enylideneamino]benzamide

C25H32N2O4 — CID 139795276

IUPAC3,5-ditert-butyl-4-hydroxy-N-[3-(2-hydroxy-3-methoxyphenyl)prop-2-enylideneamino]benzamide
SMILESCOc1cccc(C=CC=NNC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1O
InChIInChI=1S/C25H32N2O4/c1-24(2,3)18-14-17(15-19(22(18)29)25(4,5)6)23(30)27-26-13-9-11-16-10-8-12-20(31-7)21(16)28/h8-15,28-29H,1-7H3,(H,27,30)
InChIKeyWYYYNIXMRZMVMU-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.13
Rot. Bonds5

About 3,5-ditert-butyl-4-hydroxy-N-[3-(2-hydroxy-3-methoxyphenyl)prop-2-enylideneamino]benzamide

3,5-ditert-butyl-4-hydroxy-N-[3-(2-hydroxy-3-methoxyphenyl)prop-2-enylideneamino]benzamide (PubChem CID 139795276) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hydroxy-N-[3-(2-hydroxy-3-methoxyphenyl)prop-2-enylideneamino]benzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-4-hydroxy-N-[3-(2-hydroxy-3-methoxyphenyl)prop-2-enylideneamino]benzamide
PubChem CID139795276
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name3,5-ditert-butyl-4-hydroxy-N-[3-(2-hydroxy-3-methoxyphenyl)prop-2-enylideneamino]benzamide
SMILESCOc1cccc(C=CC=NNC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1O
InChIInChI=1S/C25H32N2O4/c1-24(2,3)18-14-17(15-19(22(18)29)25(4,5)6)23(30)27-26-13-9-11-16-10-8-12-20(31-7)21(16)28/h8-15,28-29H,1-7H3,(H,27,30)
InChIKeyWYYYNIXMRZMVMU-UHFFFAOYSA-N
XLogP5.13
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]benzamide
CID 6899373
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137031731
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylpyridine-4-carboxamide
CID 146020487
2-hydroxy-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 136706071
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 136712141
3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 135437571
4-acetamido-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136749454
3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide
CID 135437725
(5S)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430984
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136766974
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
4-tert-butyl-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 6868928

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-hydroxy-N-[3-(2-hydroxy-3-methoxyphenyl)prop-2-enylideneamino]benzamide?
The IUPAC name of 3,5-ditert-butyl-4-hydroxy-N-[3-(2-hydroxy-3-methoxyphenyl)prop-2-enylideneamino]benzamide (CID 139795276) is 3,5-ditert-butyl-4-hydroxy-N-[3-(2-hydroxy-3-methoxyphenyl)prop-2-enylideneamino]benzamide.
What is the SMILES notation for 3,5-ditert-butyl-4-hydroxy-N-[3-(2-hydroxy-3-methoxyphenyl)prop-2-enylideneamino]benzamide?
The canonical SMILES for 3,5-ditert-butyl-4-hydroxy-N-[3-(2-hydroxy-3-methoxyphenyl)prop-2-enylideneamino]benzamide is COc1cccc(C=CC=NNC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1O.
What is the InChIKey of 3,5-ditert-butyl-4-hydroxy-N-[3-(2-hydroxy-3-methoxyphenyl)prop-2-enylideneamino]benzamide?
The InChIKey is WYYYNIXMRZMVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-24(2,3)18-14-17(15-19(22(18)29)25(4,5)6)23(30)27-26-13-9-11-16-10-8-12-20(31-7)21(16)28/h8-15,28-29H,1-7H3,(H,27,30).
What are the key properties of 3,5-ditert-butyl-4-hydroxy-N-[3-(2-hydroxy-3-methoxyphenyl)prop-2-enylideneamino]benzamide?
3,5-ditert-butyl-4-hydroxy-N-[3-(2-hydroxy-3-methoxyphenyl)prop-2-enylideneamino]benzamide has a molecular weight of 424.54 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-hydroxy-N-[3-(2-hydroxy-3-methoxyphenyl)prop-2-enylideneamino]benzamide is sourced from PubChem (CID 139795276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).