4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid

C30H28ClNO6 — CID 108717928

IUPAC4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(C(=O)O)cc3)C2c2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C30H28ClNO6/c1-30(2,3)21-12-9-18(10-13-21)25-24(26(33)20-11-14-23(38-4)22(31)15-20)27(34)28(35)32(25)16-17-5-7-19(8-6-17)29(36)37/h5-15,25,33H,16H2,1-4H3,(H,36,37)/b26-24-
InChIKeyMFXHFUUMOFNBPH-LCUIJRPUSA-N
MW534.01 g/mol
LogP5.97
Rot. Bonds6

About 4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid

4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 108717928) has the molecular formula C30H28ClNO6 and a molecular weight of 534.01 g/mol. Its IUPAC name is 4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
PubChem CID108717928
Molecular FormulaC30H28ClNO6
Molecular Weight534.01 g/mol
Exact Mass533.16
IUPAC Name4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(C(=O)O)cc3)C2c2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C30H28ClNO6/c1-30(2,3)21-12-9-18(10-13-21)25-24(26(33)20-11-14-23(38-4)22(31)15-20)27(34)28(35)32(25)16-17-5-7-19(8-6-17)29(36)37/h5-15,25,33H,16H2,1-4H3,(H,36,37)/b26-24-
InChIKeyMFXHFUUMOFNBPH-LCUIJRPUSA-N
XLogP5.97
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.01
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108717942
(4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6171265
(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719225
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108576675
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108642960
(5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 27349762
4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689072
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719266
(4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108691679
(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108717318
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 108637764
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702566

Frequently Asked Questions

What is the IUPAC name of 4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (CID 108717928) is 4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(C(=O)O)cc3)C2c2ccc(C(C)(C)C)cc2)cc1Cl.
What is the InChIKey of 4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is MFXHFUUMOFNBPH-LCUIJRPUSA-N. The full InChI is InChI=1S/C30H28ClNO6/c1-30(2,3)21-12-9-18(10-13-21)25-24(26(33)20-11-14-23(38-4)22(31)15-20)27(34)28(35)32(25)16-17-5-7-19(8-6-17)29(36)37/h5-15,25,33H,16H2,1-4H3,(H,36,37)/b26-24-.
What are the key properties of 4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 534.01 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 108717928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).