(Z)-4-[3-[[1-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoic acid

C28H24ClN3O7 — CID 162306186

IUPAC(Z)-4-[3-[[1-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoic acid
SMILESCC(C)(C)c1cc(N2C(=O)C(=O)C(=C(O)c3cccc(NC(=O)/C=C\C(=O)O)c3)C2c2ccc(Cl)cc2)no1
InChIInChI=1S/C28H24ClN3O7/c1-28(2,3)19-14-20(31-39-19)32-24(15-7-9-17(29)10-8-15)23(26(37)27(32)38)25(36)16-5-4-6-18(13-16)30-21(33)11-12-22(34)35/h4-14,24,36H,1-3H3,(H,30,33)(H,34,35)/b12-11-,25-23?
InChIKeyPRFXBVADYOXXLO-CNIPLEIVSA-N
MW549.97 g/mol
LogP4.83
Rot. Bonds6

About (Z)-4-[3-[[1-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoic acid

(Z)-4-[3-[[1-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 162306186) has the molecular formula C28H24ClN3O7 and a molecular weight of 549.97 g/mol. Its IUPAC name is (Z)-4-[3-[[1-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-[[1-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoic acid
PubChem CID162306186
Molecular FormulaC28H24ClN3O7
Molecular Weight549.97 g/mol
Exact Mass549.13
IUPAC Name(Z)-4-[3-[[1-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoic acid
SMILESCC(C)(C)c1cc(N2C(=O)C(=O)C(=C(O)c3cccc(NC(=O)/C=C\C(=O)O)c3)C2c2ccc(Cl)cc2)no1
InChIInChI=1S/C28H24ClN3O7/c1-28(2,3)19-14-20(31-39-19)32-24(15-7-9-17(29)10-8-15)23(26(37)27(32)38)25(36)16-5-4-6-18(13-16)30-21(33)11-12-22(34)35/h4-14,24,36H,1-3H3,(H,30,33)(H,34,35)/b12-11-,25-23?
InChIKeyPRFXBVADYOXXLO-CNIPLEIVSA-N
XLogP4.83
TPSA150.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.97
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-(5-tert-butyl-1,2-oxazol-3-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 1496500
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 6148647
(4E,5S)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98318706
methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3432691
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 98165645
5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 2950285
(5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 1288781
ethyl (E)-4-[3-[[1-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoate
CID 154071902
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98343982
(5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 41079215
N-[4-[2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 3840895
N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 98217971

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[[1-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[3-[[1-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoic acid (CID 162306186) is (Z)-4-[3-[[1-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[3-[[1-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[3-[[1-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoic acid is CC(C)(C)c1cc(N2C(=O)C(=O)C(=C(O)c3cccc(NC(=O)/C=C\C(=O)O)c3)C2c2ccc(Cl)cc2)no1.
What is the InChIKey of (Z)-4-[3-[[1-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is PRFXBVADYOXXLO-CNIPLEIVSA-N. The full InChI is InChI=1S/C28H24ClN3O7/c1-28(2,3)19-14-20(31-39-19)32-24(15-7-9-17(29)10-8-15)23(26(37)27(32)38)25(36)16-5-4-6-18(13-16)30-21(33)11-12-22(34)35/h4-14,24,36H,1-3H3,(H,30,33)(H,34,35)/b12-11-,25-23?.
What are the key properties of (Z)-4-[3-[[1-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoic acid?
(Z)-4-[3-[[1-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 549.97 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[[1-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 162306186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).