4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid

C19H16N2O3 — CID 126228929

IUPAC4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
SMILESCOc1ccccc1/N=C/c1cccn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H16N2O3/c1-24-18-7-3-2-6-17(18)20-13-16-5-4-12-21(16)15-10-8-14(9-11-15)19(22)23/h2-13H,1H3,(H,22,23)/b20-13+
InChIKeyDIHIKUOUMXRSDY-DEDYPNTBSA-N
MW320.35 g/mol
LogP3.93
Rot. Bonds5

About 4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid

4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid (PubChem CID 126228929) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
PubChem CID126228929
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
SMILESCOc1ccccc1/N=C/c1cccn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H16N2O3/c1-24-18-7-3-2-6-17(18)20-13-16-5-4-12-21(16)15-10-8-14(9-11-15)19(22)23/h2-13H,1H3,(H,22,23)/b20-13+
InChIKeyDIHIKUOUMXRSDY-DEDYPNTBSA-N
XLogP3.93
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126261923
4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126239658
4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126258705
4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 1283944
4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126231982
methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate
CID 126028649
3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid
CID 126095422
3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126114448
3-methoxy-N-[(1-phenylpyrrol-2-yl)methylideneamino]naphthalene-2-carboxamide
CID 4685961
4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
CID 1087199
4-[2-[(6-methoxy-3-pyridinyl)iminomethyl]pyrrol-1-yl]phenol
CID 126028404
4-[2-[[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 4269458

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid (CID 126228929) is 4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid is COc1ccccc1/N=C/c1cccn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The InChIKey is DIHIKUOUMXRSDY-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-24-18-7-3-2-6-17(18)20-13-16-5-4-12-21(16)15-10-8-14(9-11-15)19(22)23/h2-13H,1H3,(H,22,23)/b20-13+.
What are the key properties of 4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid has a molecular weight of 320.35 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126228929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).