2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid

C26H23FN2O2 — CID 177167296

IUPAC2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2cc(-c3cccc(F)c3)c(C)nc2c1
InChIInChI=1S/C26H23FN2O2/c1-15-11-22(17(3)28-24-10-5-4-9-20(24)26(30)31)23-14-21(16(2)29-25(23)12-15)18-7-6-8-19(27)13-18/h4-14,17,28H,1-3H3,(H,30,31)
InChIKeyPNUMJYKMFXIFEF-UHFFFAOYSA-N
MW414.48 g/mol
LogP6.53
Rot. Bonds5

About 2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid

2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid (PubChem CID 177167296) has the molecular formula C26H23FN2O2 and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
PubChem CID177167296
Molecular FormulaC26H23FN2O2
Molecular Weight414.48 g/mol
Exact Mass414.17
IUPAC Name2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2cc(-c3cccc(F)c3)c(C)nc2c1
InChIInChI=1S/C26H23FN2O2/c1-15-11-22(17(3)28-24-10-5-4-9-20(24)26(30)31)23-14-21(16(2)29-25(23)12-15)18-7-6-8-19(27)13-18/h4-14,17,28H,1-3H3,(H,30,31)
InChIKeyPNUMJYKMFXIFEF-UHFFFAOYSA-N
XLogP6.53
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid
CID 177167719
2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid
CID 177167473
2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
CID 177167400
2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167586
2-[[(1S)-1-[2-chloro-7-methyl-3-(oxan-4-yl)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167676
2-[[(1R)-1-[7-methyl-3-(oxan-4-yl)-2-(trifluoromethyl)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167449
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid
CID 177167349
2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167659
2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid
CID 170752961
2-[[(1R)-1-(2-cyano-7-methyl-3-pyridin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid
CID 172521216
2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276768

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid (CID 177167296) is 2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2cc(-c3cccc(F)c3)c(C)nc2c1.
What is the InChIKey of 2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid?
The InChIKey is PNUMJYKMFXIFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2/c1-15-11-22(17(3)28-24-10-5-4-9-20(24)26(30)31)23-14-21(16(2)29-25(23)12-15)18-7-6-8-19(27)13-18/h4-14,17,28H,1-3H3,(H,30,31).
What are the key properties of 2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid?
2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid has a molecular weight of 414.48 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid is sourced from PubChem (CID 177167296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).