2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid

C29H33FN2O3 — CID 69416108

IUPAC2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid
SMILESCCCCCCCC(=O)N(C)Cc1cc(-c2ccc(Nc3ccccc3C(=O)O)cc2)ccc1F
InChIInChI=1S/C29H33FN2O3/c1-3-4-5-6-7-12-28(33)32(2)20-23-19-22(15-18-26(23)30)21-13-16-24(17-14-21)31-27-11-9-8-10-25(27)29(34)35/h8-11,13-19,31H,3-7,12,20H2,1-2H3,(H,34,35)
InChIKeyXJCDDSZGISYUEF-UHFFFAOYSA-N
MW476.59 g/mol
LogP7.25
Rot. Bonds12

About 2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid

2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid (PubChem CID 69416108) has the molecular formula C29H33FN2O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is 2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid
PubChem CID69416108
Molecular FormulaC29H33FN2O3
Molecular Weight476.59 g/mol
Exact Mass476.25
IUPAC Name2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid
SMILESCCCCCCCC(=O)N(C)Cc1cc(-c2ccc(Nc3ccccc3C(=O)O)cc2)ccc1F
InChIInChI=1S/C29H33FN2O3/c1-3-4-5-6-7-12-28(33)32(2)20-23-19-22(15-18-26(23)30)21-13-16-24(17-14-21)31-27-11-9-8-10-25(27)29(34)35/h8-11,13-19,31H,3-7,12,20H2,1-2H3,(H,34,35)
InChIKeyXJCDDSZGISYUEF-UHFFFAOYSA-N
XLogP7.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid
CID 69417596
2-(4-decylanilino)benzoic acid
CID 44539112
2-[4-[3-[[[2-(1H-benzimidazol-2-yl)acetyl]-methylamino]methyl]phenyl]anilino]benzoic acid
CID 10255007
2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 77490608
3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11718581
N-[(2-bromophenyl)methyl]-N-methylheptanamide
CID 113221232
6-amino-N-[(2-fluorophenyl)methyl]-N-methylhexanamide
CID 43579165
2-(hexacosanoylamino)benzoic acid
CID 123304158
2-(2-fluoroanilino)-4-phenylbenzoic acid
CID 68958907
2-(4-pentoxycarbonylanilino)benzoic acid
CID 44521001
2-[4-(diethylamino)anilino]benzoic acid
CID 63539200
2-(4-hydroxyanilino)benzoic acid
CID 11593806

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid?
The IUPAC name of 2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid (CID 69416108) is 2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid?
The canonical SMILES for 2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid is CCCCCCCC(=O)N(C)Cc1cc(-c2ccc(Nc3ccccc3C(=O)O)cc2)ccc1F.
What is the InChIKey of 2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid?
The InChIKey is XJCDDSZGISYUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O3/c1-3-4-5-6-7-12-28(33)32(2)20-23-19-22(15-18-26(23)30)21-13-16-24(17-14-21)31-27-11-9-8-10-25(27)29(34)35/h8-11,13-19,31H,3-7,12,20H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid?
2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid has a molecular weight of 476.59 g/mol, XLogP of 7.25, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid is sourced from PubChem (CID 69416108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).