3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid

C18H12F2N2O2 — CID 126114448

IUPAC3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=N/c2ccc(F)cc2F)c1
InChIInChI=1S/C18H12F2N2O2/c19-13-6-7-17(16(20)10-13)21-11-15-5-2-8-22(15)14-4-1-3-12(9-14)18(23)24/h1-11H,(H,23,24)/b21-11+
InChIKeyVOAJCWOQMBOTLO-SRZZPIQSSA-N
MW326.30 g/mol
LogP4.20
Rot. Bonds4

About 3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid

3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid (PubChem CID 126114448) has the molecular formula C18H12F2N2O2 and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
PubChem CID126114448
Molecular FormulaC18H12F2N2O2
Molecular Weight326.30 g/mol
Exact Mass326.09
IUPAC Name3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=N/c2ccc(F)cc2F)c1
InChIInChI=1S/C18H12F2N2O2/c19-13-6-7-17(16(20)10-13)21-11-15-5-2-8-22(15)14-4-1-3-12(9-14)18(23)24/h1-11H,(H,23,24)/b21-11+
InChIKeyVOAJCWOQMBOTLO-SRZZPIQSSA-N
XLogP4.20
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid
CID 126115370
3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid
CID 126095422
3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 2941874
4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid
CID 1278922
3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126112313
3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126092012
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide
CID 126016581
3-(5-fluoroindol-1-yl)benzoic acid
CID 18385061
4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126228929
4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126261923
4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 3722683
3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126199079

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid (CID 126114448) is 3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cccc2/C=N/c2ccc(F)cc2F)c1.
What is the InChIKey of 3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The InChIKey is VOAJCWOQMBOTLO-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H12F2N2O2/c19-13-6-7-17(16(20)10-13)21-11-15-5-2-8-22(15)14-4-1-3-12(9-14)18(23)24/h1-11H,(H,23,24)/b21-11+.
What are the key properties of 3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid has a molecular weight of 326.30 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126114448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).