5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate

C19H12F2NO3- — CID 7341158

IUPAC5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate
SMILESCc1ccc(-c2ccc(/C=N/c3ccc(F)cc3F)o2)cc1C(=O)[O-]
InChIInChI=1S/C19H13F2NO3/c1-11-2-3-12(8-15(11)19(23)24)18-7-5-14(25-18)10-22-17-6-4-13(20)9-16(17)21/h2-10H,1H3,(H,23,24)/p-1/b22-10+
InChIKeyNHRMIDRVAMWEHU-LSHDLFTRSA-M
MW340.31 g/mol
LogP3.65
Rot. Bonds4

About 5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate

5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate (PubChem CID 7341158) has the molecular formula C19H12F2NO3- and a molecular weight of 340.31 g/mol. Its IUPAC name is 5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate.

Molecular Properties

Compound Name5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate
PubChem CID7341158
Molecular FormulaC19H12F2NO3-
Molecular Weight340.31 g/mol
Exact Mass340.08
IUPAC Name5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate
SMILESCc1ccc(-c2ccc(/C=N/c3ccc(F)cc3F)o2)cc1C(=O)[O-]
InChIInChI=1S/C19H13F2NO3/c1-11-2-3-12(8-15(11)19(23)24)18-7-5-14(25-18)10-22-17-6-4-13(20)9-16(17)21/h2-10H,1H3,(H,23,24)/p-1/b22-10+
InChIKeyNHRMIDRVAMWEHU-LSHDLFTRSA-M
XLogP3.65
TPSA65.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.65
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-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate?
The IUPAC name of 5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate (CID 7341158) is 5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate.
What is the SMILES notation for 5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate?
The canonical SMILES for 5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate is Cc1ccc(-c2ccc(/C=N/c3ccc(F)cc3F)o2)cc1C(=O)[O-].
What is the InChIKey of 5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate?
The InChIKey is NHRMIDRVAMWEHU-LSHDLFTRSA-M. The full InChI is InChI=1S/C19H13F2NO3/c1-11-2-3-12(8-15(11)19(23)24)18-7-5-14(25-18)10-22-17-6-4-13(20)9-16(17)21/h2-10H,1H3,(H,23,24)/p-1/b22-10+.
What are the key properties of 5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate?
5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate has a molecular weight of 340.31 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoate is sourced from PubChem (CID 7341158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).