4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid

C20H17N3O4 — CID 126239658

IUPAC4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCOc1ccc(C(=O)N/N=C\c2cccn2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H17N3O4/c1-27-18-10-6-14(7-11-18)19(24)22-21-13-17-3-2-12-23(17)16-8-4-15(5-9-16)20(25)26/h2-13H,1H3,(H,22,24)(H,25,26)/b21-13-
InChIKeySJAQNJPNFFAYMV-BKUYFWCQSA-N
MW363.37 g/mol
LogP2.95
Rot. Bonds6

About 4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid

4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126239658) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID126239658
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCOc1ccc(C(=O)N/N=C\c2cccn2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H17N3O4/c1-27-18-10-6-14(7-11-18)19(24)22-21-13-17-3-2-12-23(17)16-8-4-15(5-9-16)20(25)26/h2-13H,1H3,(H,22,24)(H,25,26)/b21-13-
InChIKeySJAQNJPNFFAYMV-BKUYFWCQSA-N
XLogP2.95
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide
CID 124545717
4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 1283944
4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 3722683
4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 126029104
3-methoxy-N-[(1-phenylpyrrol-2-yl)methylideneamino]naphthalene-2-carboxamide
CID 4685961
1-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4562034
4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126228929
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide
CID 50856591
4-methoxy-N-[(Z)-(1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 50855117
4-methoxy-N-[(E)-(4-phenoxyphenyl)methylideneamino]benzamide
CID 96843104
N-[(Z)-furan-2-ylmethylideneamino]-4-methoxybenzamide
CID 5372129
N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 166606581

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid (CID 126239658) is 4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is COc1ccc(C(=O)N/N=C\c2cccn2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is SJAQNJPNFFAYMV-BKUYFWCQSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-27-18-10-6-14(7-11-18)19(24)22-21-13-17-3-2-12-23(17)16-8-4-15(5-9-16)20(25)26/h2-13H,1H3,(H,22,24)(H,25,26)/b21-13-.
What are the key properties of 4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 363.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126239658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).