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

C25H19NO5 — CID 4154597

IUPAC4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid
SMILESCOC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)C1=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H19NO5/c1-15-22(25(30)31-2)20(14-16-10-12-18(13-11-16)24(28)29)23(27)26(15)21-9-5-7-17-6-3-4-8-19(17)21/h3-14H,1-2H3,(H,28,29)
InChIKeyIKVXXLNQNXEQRI-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.42
Rot. Bonds4

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

4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid (PubChem CID 4154597) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid
PubChem CID4154597
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Name4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid
SMILESCOC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)C1=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H19NO5/c1-15-22(25(30)31-2)20(14-16-10-12-18(13-11-16)24(28)29)23(27)26(15)21-9-5-7-17-6-3-4-8-19(17)21/h3-14H,1-2H3,(H,28,29)
InChIKeyIKVXXLNQNXEQRI-UHFFFAOYSA-N
XLogP4.42
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.42
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'}

Analyze 4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 3968674
methyl (4Z)-2-methyl-1-naphthalen-1-yl-5-oxo-4-[(3-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 6048257
4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 985145
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 126379979
methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 6024463
4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 2282768
methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 126375003
methyl 4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 4277328
methyl (4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 6056325
methyl (4E)-1-(2-chlorophenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1311356
4-[(Z)-[1-(3,4-dichlorophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 94847015
methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 126005877

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid (CID 4154597) is 4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid is COC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)C1=Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid?
The InChIKey is IKVXXLNQNXEQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO5/c1-15-22(25(30)31-2)20(14-16-10-12-18(13-11-16)24(28)29)23(27)26(15)21-9-5-7-17-6-3-4-8-19(17)21/h3-14H,1-2H3,(H,28,29).
What are the key properties of 4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid?
4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid has a molecular weight of 413.43 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid is sourced from PubChem (CID 4154597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).