3-[(3-fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid

C31H23FN2O3 — CID 44585901

IUPAC3-[(3-fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccc(Cc3cccc4cccnc34)c2)c(Cc2cccc(F)c2)c1
InChIInChI=1S/C31H23FN2O3/c32-27-11-2-6-21(18-27)17-26-19-25(31(36)37)12-13-28(26)34-30(35)24-9-1-5-20(16-24)15-23-8-3-7-22-10-4-14-33-29(22)23/h1-14,16,18-19H,15,17H2,(H,34,35)(H,36,37)
InChIKeyMXFCGSUOQATQFO-UHFFFAOYSA-N
MW490.53 g/mol
LogP6.51
Rot. Bonds7

About 3-[(3-fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid

3-[(3-fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid (PubChem CID 44585901) has the molecular formula C31H23FN2O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid
PubChem CID44585901
Molecular FormulaC31H23FN2O3
Molecular Weight490.53 g/mol
Exact Mass490.17
IUPAC Name3-[(3-fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccc(Cc3cccc4cccnc34)c2)c(Cc2cccc(F)c2)c1
InChIInChI=1S/C31H23FN2O3/c32-27-11-2-6-21(18-27)17-26-19-25(31(36)37)12-13-28(26)34-30(35)24-9-1-5-20(16-24)15-23-8-3-7-22-10-4-14-33-29(22)23/h1-14,16,18-19H,15,17H2,(H,34,35)(H,36,37)
InChIKeyMXFCGSUOQATQFO-UHFFFAOYSA-N
XLogP6.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3-fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid with MolForge

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Related Compounds

Pf-05105679
CID 60195662
Carmoxirole
CID 57364
4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
6-Quinolinecarboxylic acid
CID 82571
2-(Pyridin-2-yl)quinoline-4-carboxylic acid
CID 24103
2-{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}-2,2-difluoroacetic acid
CID 11169139
{4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Phenyl}Acetic Acid
CID 11191949
2-{4-[({3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}methyl)amino]phenyl}acetic acid
CID 16090331
2-(4-{[(3-{3-[Hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl}phenyl)amino]methyl}phenyl)acetic acid
CID 23648469
2-[4-({[3-(3-Benzoyl-8-fluoroquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648473
2-[4-({[3-(3-Benzoylquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648474
2-{3-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 23648477

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid (CID 44585901) is 3-[(3-fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cccc(Cc3cccc4cccnc34)c2)c(Cc2cccc(F)c2)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid?
The InChIKey is MXFCGSUOQATQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN2O3/c32-27-11-2-6-21(18-27)17-26-19-25(31(36)37)12-13-28(26)34-30(35)24-9-1-5-20(16-24)15-23-8-3-7-22-10-4-14-33-29(22)23/h1-14,16,18-19H,15,17H2,(H,34,35)(H,36,37).
What are the key properties of 3-[(3-fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid?
3-[(3-fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid has a molecular weight of 490.53 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 44585901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).