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

C22H19NO5 — CID 985145

IUPAC4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid
SMILESCOC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)C1=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19NO5/c1-13-5-4-6-17(11-13)23-14(2)19(22(27)28-3)18(20(23)24)12-15-7-9-16(10-8-15)21(25)26/h4-12H,1-3H3,(H,25,26)
InChIKeyPFRHTNIOHQELCG-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.57
Rot. Bonds4

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

4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid (PubChem CID 985145) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid
PubChem CID985145
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid
SMILESCOC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)C1=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19NO5/c1-13-5-4-6-17(11-13)23-14(2)19(22(27)28-3)18(20(23)24)12-15-7-9-16(10-8-15)21(25)26/h4-12H,1-3H3,(H,25,26)
InChIKeyPFRHTNIOHQELCG-UHFFFAOYSA-N
XLogP3.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
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

4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 2282768
4-[(Z)-[1-(3,4-dichlorophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 94847015
methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863401
methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863403
4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid
CID 4154597
methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methyl-1-(3-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 126002572
methyl (4Z)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126067529
methyl (4Z)-4-benzylidene-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126070967
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94833356
4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 2111395
methyl (4Z)-1-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126026184
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid (CID 985145) is 4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid is COC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)C1=Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid?
The InChIKey is PFRHTNIOHQELCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c1-13-5-4-6-17(11-13)23-14(2)19(22(27)28-3)18(20(23)24)12-15-7-9-16(10-8-15)21(25)26/h4-12H,1-3H3,(H,25,26).
What are the key properties of 4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid?
4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid has a molecular weight of 377.40 g/mol, XLogP of 3.57, 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-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid is sourced from PubChem (CID 985145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).