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

C19H12ClFNO3- — CID 7341232

IUPAC5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate
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)/p-1/b22-10+
InChIKeyLUKFPMURQFCWPX-LSHDLFTRSA-M
MW356.76 g/mol
LogP4.16
Rot. Bonds4

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

5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate (PubChem CID 7341232) has the molecular formula C19H12ClFNO3- and a molecular weight of 356.76 g/mol. Its IUPAC name is 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate.

Molecular Properties

Compound Name5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate
PubChem CID7341232
Molecular FormulaC19H12ClFNO3-
Molecular Weight356.76 g/mol
Exact Mass356.05
IUPAC Name5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate
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)/p-1/b22-10+
InChIKeyLUKFPMURQFCWPX-LSHDLFTRSA-M
XLogP4.16
TPSA65.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate?
The IUPAC name of 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate (CID 7341232) is 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate.
What is the SMILES notation for 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate?
The canonical SMILES for 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate 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-methylbenzoate?
The InChIKey is LUKFPMURQFCWPX-LSHDLFTRSA-M. 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)/p-1/b22-10+.
What are the key properties of 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate?
5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate has a molecular weight of 356.76 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3-chloro-4-fluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate is sourced from PubChem (CID 7341232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).