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

C21H18N2O4 — CID 126261923

IUPAC4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
SMILESCOC(=O)c1ccc(/N=C/c2cccn2-c2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C21H18N2O4/c1-14-12-16(21(26)27-2)7-10-19(14)22-13-18-4-3-11-23(18)17-8-5-15(6-9-17)20(24)25/h3-13H,1-2H3,(H,24,25)/b22-13+
InChIKeyZNOKDVPBCLKBNF-LPYMAVHISA-N
MW362.39 g/mol
LogP4.02
Rot. Bonds5

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

4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid (PubChem CID 126261923) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
PubChem CID126261923
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
SMILESCOC(=O)c1ccc(/N=C/c2cccn2-c2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C21H18N2O4/c1-14-12-16(21(26)27-2)7-10-19(14)22-13-18-4-3-11-23(18)17-8-5-15(6-9-17)20(24)25/h3-13H,1-2H3,(H,24,25)/b22-13+
InChIKeyZNOKDVPBCLKBNF-LPYMAVHISA-N
XLogP4.02
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126228929
methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate
CID 50857807
4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126231982
methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate
CID 126028649
4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid
CID 1278922
4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126258705
4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126239658
methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate
CID 3955104
methyl 3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-methylbenzoate
CID 126015661
4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 50887904
methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate
CID 137100154
methyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate
CID 126107267

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid (CID 126261923) is 4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid is COC(=O)c1ccc(/N=C/c2cccn2-c2ccc(C(=O)O)cc2)c(C)c1.
What is the InChIKey of 4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The InChIKey is ZNOKDVPBCLKBNF-LPYMAVHISA-N. The full InChI is InChI=1S/C21H18N2O4/c1-14-12-16(21(26)27-2)7-10-19(14)22-13-18-4-3-11-23(18)17-8-5-15(6-9-17)20(24)25/h3-13H,1-2H3,(H,24,25)/b22-13+.
What are the key properties of 4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid has a molecular weight of 362.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126261923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).