4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid

C23H21NO5 — CID 2111395

IUPAC4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid
SMILESCOC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21NO5/c1-14-4-6-17(7-5-14)13-24-15(2)20(23(28)29-3)19(21(24)25)12-16-8-10-18(11-9-16)22(26)27/h4-12H,13H2,1-3H3,(H,26,27)/b19-12-
InChIKeyFMRHWUYWMASAFV-UNOMPAQXSA-N
MW391.42 g/mol
LogP3.57
Rot. Bonds5

About 4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid

4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid (PubChem CID 2111395) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid
PubChem CID2111395
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid
SMILESCOC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21NO5/c1-14-4-6-17(7-5-14)13-24-15(2)20(23(28)29-3)19(21(24)25)12-16-8-10-18(11-9-16)22(26)27/h4-12H,13H2,1-3H3,(H,26,27)/b19-12-
InChIKeyFMRHWUYWMASAFV-UNOMPAQXSA-N
XLogP3.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 715874
methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 21373228
methyl 2-methyl-1-[(4-methylphenyl)methyl]-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 4011186
methyl (4E)-4-[(4-ethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2176737
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847053
methyl (4Z)-1-ethyl-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21229423
4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 985145
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94847039
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126059904
methyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1284930
methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 716005
methyl 2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 2876102

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid (CID 2111395) is 4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid is COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid?
The InChIKey is FMRHWUYWMASAFV-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H21NO5/c1-14-4-6-17(7-5-14)13-24-15(2)20(23(28)29-3)19(21(24)25)12-16-8-10-18(11-9-16)22(26)27/h4-12H,13H2,1-3H3,(H,26,27)/b19-12-.
What are the key properties of 4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid?
4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid has a molecular weight of 391.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid is sourced from PubChem (CID 2111395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).