2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C20H17ClN2O2 — CID 126209131

IUPAC2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=N/c2ccc(Cl)cc2)c(C)n1-c1ccccc1C(=O)O
InChIInChI=1S/C20H17ClN2O2/c1-13-11-15(12-22-17-9-7-16(21)8-10-17)14(2)23(13)19-6-4-3-5-18(19)20(24)25/h3-12H,1-2H3,(H,24,25)/b22-12+
InChIKeyUFVLCFUIFXDUMA-WSDLNYQXSA-N
MW352.82 g/mol
LogP5.20
Rot. Bonds4

About 2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 126209131) has the molecular formula C20H17ClN2O2 and a molecular weight of 352.82 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID126209131
Molecular FormulaC20H17ClN2O2
Molecular Weight352.82 g/mol
Exact Mass352.10
IUPAC Name2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=N/c2ccc(Cl)cc2)c(C)n1-c1ccccc1C(=O)O
InChIInChI=1S/C20H17ClN2O2/c1-13-11-15(12-22-17-9-7-16(21)8-10-17)14(2)23(13)19-6-4-3-5-18(19)20(24)25/h3-12H,1-2H3,(H,24,25)/b22-12+
InChIKeyUFVLCFUIFXDUMA-WSDLNYQXSA-N
XLogP5.20
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.82
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126205593
2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
CID 126209341
4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
CID 94845447
2-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 4655346
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine
CID 1276000
2-[3-[3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3580273
2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126216477
N-(4-tert-butylphenyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanimine
CID 3123643
2-[2,5-dimethyl-3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126208587
1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69124480
2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 126390174
1,4-dichlorobenzene;phthalic acid
CID 146444395

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 126209131) is 2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(/C=N/c2ccc(Cl)cc2)c(C)n1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is UFVLCFUIFXDUMA-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H17ClN2O2/c1-13-11-15(12-22-17-9-7-16(21)8-10-17)14(2)23(13)19-6-4-3-5-18(19)20(24)25/h3-12H,1-2H3,(H,24,25)/b22-12+.
What are the key properties of 2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 352.82 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126209131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).