4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid

C18H12Cl2N2O2 — CID 1278922

IUPAC4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(/N=C/c2cccn2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H12Cl2N2O2/c19-13-4-6-14(7-5-13)22-9-1-2-15(22)11-21-17-10-12(18(23)24)3-8-16(17)20/h1-11H,(H,23,24)/b21-11+
InChIKeyRCUMCAQPRUEMST-SRZZPIQSSA-N
MW359.21 g/mol
LogP5.23
Rot. Bonds4

About 4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid

4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid (PubChem CID 1278922) has the molecular formula C18H12Cl2N2O2 and a molecular weight of 359.21 g/mol. Its IUPAC name is 4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid
PubChem CID1278922
Molecular FormulaC18H12Cl2N2O2
Molecular Weight359.21 g/mol
Exact Mass358.03
IUPAC Name4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(/N=C/c2cccn2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H12Cl2N2O2/c19-13-4-6-14(7-5-13)22-9-1-2-15(22)11-21-17-10-12(18(23)24)3-8-16(17)20/h1-11H,(H,23,24)/b21-11+
InChIKeyRCUMCAQPRUEMST-SRZZPIQSSA-N
XLogP5.23
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.21
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126261923
4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126258705
3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid
CID 126115370
3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126114448
3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid
CID 126095422
4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126256508
3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126112313
4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 50887904
(E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid
CID 57495405
(E)-1-[1-(4-chlorophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6858845
4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126231982

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid?
The IUPAC name of 4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid (CID 1278922) is 4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid is O=C(O)c1ccc(Cl)c(/N=C/c2cccn2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid?
The InChIKey is RCUMCAQPRUEMST-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H12Cl2N2O2/c19-13-4-6-14(7-5-13)22-9-1-2-15(22)11-21-17-10-12(18(23)24)3-8-16(17)20/h1-11H,(H,23,24)/b21-11+.
What are the key properties of 4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid?
4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid has a molecular weight of 359.21 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 1278922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).