5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid

C19H13ClFNO3 — CID 1279985

IUPAC5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1ccc(-c2ccc(/C=N/c3ccc(F)c(Cl)c3)o2)cc1C(=O)O
InChIInChI=1S/C19H13ClFNO3/c1-11-2-3-12(8-15(11)19(23)24)18-7-5-14(25-18)10-22-13-4-6-17(21)16(20)9-13/h2-10H,1H3,(H,23,24)/b22-10+
InChIKeyLUKFPMURQFCWPX-LSHDLFTRSA-N
MW357.77 g/mol
LogP5.50
Rot. Bonds4

About 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid

5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 1279985) has the molecular formula C19H13ClFNO3 and a molecular weight of 357.77 g/mol. Its IUPAC name is 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid
PubChem CID1279985
Molecular FormulaC19H13ClFNO3
Molecular Weight357.77 g/mol
Exact Mass357.06
IUPAC Name5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1ccc(-c2ccc(/C=N/c3ccc(F)c(Cl)c3)o2)cc1C(=O)O
InChIInChI=1S/C19H13ClFNO3/c1-11-2-3-12(8-15(11)19(23)24)18-7-5-14(25-18)10-22-13-4-6-17(21)16(20)9-13/h2-10H,1H3,(H,23,24)/b22-10+
InChIKeyLUKFPMURQFCWPX-LSHDLFTRSA-N
XLogP5.50
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.77
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-({(E)-1-[5-(4-fluorophenyl)-2-furyl]methylidene}amino)phenol
CID 5079878
4-Chloro-2-{[5-(2-(trifluoromethyl)phenyl)furan-2-yl]methyleneamino}phenol
CID 68777823
(Z)-3-[(3,5-Dichloroanilino)methylidene]-5-(4-methylphenyl)furan-2(3H)-one
CID 139052395
5-(5-{(E)-[(2,4-difluorophenyl)imino]methyl}furan-2-yl)-2-methylbenzoic acid
CID 1278926
4-Methyl-3-[5-[[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5121457
4-methyl-3-(5-{(Z)-[2-(pentafluorophenyl)hydrazinylidene]methyl}furan-2-yl)benzoic acid
CID 6276726
4-methyl-3-[5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 7324073
5-[5-[(2,4-Difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate
CID 7341158
5-[5-[(3-Chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate
CID 7341232
4-[5-[(2,4-Difluorophenyl)iminomethyl]furan-2-yl]-3-methylbenzoic acid
CID 125966573
4-[5-[(3-Fluorophenyl)iminomethyl]furan-2-yl]-3-methylbenzoic acid
CID 125968024
4-[5-[(2-Fluorophenyl)iminomethyl]furan-2-yl]-3-methylbenzoic acid
CID 125969931

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid?
The IUPAC name of 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid (CID 1279985) is 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid is Cc1ccc(-c2ccc(/C=N/c3ccc(F)c(Cl)c3)o2)cc1C(=O)O.
What is the InChIKey of 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid?
The InChIKey is LUKFPMURQFCWPX-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H13ClFNO3/c1-11-2-3-12(8-15(11)19(23)24)18-7-5-14(25-18)10-22-13-4-6-17(21)16(20)9-13/h2-10H,1H3,(H,23,24)/b22-10+.
What are the key properties of 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid?
5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 357.77 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 1279985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).