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

C19H13F2NO3 — CID 1278926

IUPAC5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid
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)/b22-10+
InChIKeyNHRMIDRVAMWEHU-LSHDLFTRSA-N
MW341.31 g/mol
LogP4.98
Rot. Bonds4

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

5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 1278926) has the molecular formula C19H13F2NO3 and a molecular weight of 341.31 g/mol. Its IUPAC name is 5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid
PubChem CID1278926
Molecular FormulaC19H13F2NO3
Molecular Weight341.31 g/mol
Exact Mass341.09
IUPAC Name5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid
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)/b22-10+
InChIKeyNHRMIDRVAMWEHU-LSHDLFTRSA-N
XLogP4.98
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylbenzoic acid?
The IUPAC name of 5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid (CID 1278926) is 5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid 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-methylbenzoic acid?
The InChIKey is NHRMIDRVAMWEHU-LSHDLFTRSA-N. 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)/b22-10+.
What are the key properties of 5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid?
5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 341.31 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2,4-difluorophenyl)iminomethyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 1278926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).