2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid

C20H21ClN2O4 — CID 126091921

IUPAC2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=N/c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H21ClN2O4/c1-26-18-11-17(23-7-3-4-8-23)19(27-2)9-13(18)12-22-14-5-6-16(21)15(10-14)20(24)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,24,25)/b22-12+
InChIKeyDJSALXGNABDUGS-WSDLNYQXSA-N
MW388.85 g/mol
LogP4.41
Rot. Bonds6

About 2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid

2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid (PubChem CID 126091921) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid
PubChem CID126091921
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=N/c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H21ClN2O4/c1-26-18-11-17(23-7-3-4-8-23)19(27-2)9-13(18)12-22-14-5-6-16(21)15(10-14)20(24)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,24,25)/b22-12+
InChIKeyDJSALXGNABDUGS-WSDLNYQXSA-N
XLogP4.41
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid (CID 126091921) is 2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid is COc1cc(N2CCCC2)c(OC)cc1/C=N/c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid?
The InChIKey is DJSALXGNABDUGS-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-26-18-11-17(23-7-3-4-8-23)19(27-2)9-13(18)12-22-14-5-6-16(21)15(10-14)20(24)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,24,25)/b22-12+.
What are the key properties of 2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid?
2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid has a molecular weight of 388.85 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 126091921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).