2-[1-[2-[2-[3-(difluoromethyl)phenyl]-6-fluoro-4-oxochromen-8-yl]propylamino]ethyl]benzoic acid

C28H24F3NO4 — CID 166111290

IUPAC2-[1-[2-[2-[3-(difluoromethyl)phenyl]-6-fluoro-4-oxochromen-8-yl]propylamino]ethyl]benzoic acid
SMILESCC(CNC(C)c1ccccc1C(=O)O)c1cc(F)cc2c(=O)cc(-c3cccc(C(F)F)c3)oc12
InChIInChI=1S/C28H24F3NO4/c1-15(14-32-16(2)20-8-3-4-9-21(20)28(34)35)22-11-19(29)12-23-24(33)13-25(36-26(22)23)17-6-5-7-18(10-17)27(30)31/h3-13,15-16,27,32H,14H2,1-2H3,(H,34,35)
InChIKeyPLNPDOOVQSBKKT-UHFFFAOYSA-N
MW495.50 g/mol
LogP6.69
Rot. Bonds8

About 2-[1-[2-[2-[3-(difluoromethyl)phenyl]-6-fluoro-4-oxochromen-8-yl]propylamino]ethyl]benzoic acid

2-[1-[2-[2-[3-(difluoromethyl)phenyl]-6-fluoro-4-oxochromen-8-yl]propylamino]ethyl]benzoic acid (PubChem CID 166111290) has the molecular formula C28H24F3NO4 and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-[1-[2-[2-[3-(difluoromethyl)phenyl]-6-fluoro-4-oxochromen-8-yl]propylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-[2-[3-(difluoromethyl)phenyl]-6-fluoro-4-oxochromen-8-yl]propylamino]ethyl]benzoic acid
PubChem CID166111290
Molecular FormulaC28H24F3NO4
Molecular Weight495.50 g/mol
Exact Mass495.17
IUPAC Name2-[1-[2-[2-[3-(difluoromethyl)phenyl]-6-fluoro-4-oxochromen-8-yl]propylamino]ethyl]benzoic acid
SMILESCC(CNC(C)c1ccccc1C(=O)O)c1cc(F)cc2c(=O)cc(-c3cccc(C(F)F)c3)oc12
InChIInChI=1S/C28H24F3NO4/c1-15(14-32-16(2)20-8-3-4-9-21(20)28(34)35)22-11-19(29)12-23-24(33)13-25(36-26(22)23)17-6-5-7-18(10-17)27(30)31/h3-13,15-16,27,32H,14H2,1-2H3,(H,34,35)
InChIKeyPLNPDOOVQSBKKT-UHFFFAOYSA-N
XLogP6.69
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid
CID 166111301
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid
CID 166111060
2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid
CID 156876381
2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166035127
2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111558
ethane;6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one;2-methylbenzoic acid
CID 166147114
2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111348
2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166589503
2-[1-[6-methyl-2-(1-methylindol-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166147238
4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)chromene-8-carboxamide
CID 13420536
2-[1-[6-methyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111769

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-[3-(difluoromethyl)phenyl]-6-fluoro-4-oxochromen-8-yl]propylamino]ethyl]benzoic acid?
The IUPAC name of 2-[1-[2-[2-[3-(difluoromethyl)phenyl]-6-fluoro-4-oxochromen-8-yl]propylamino]ethyl]benzoic acid (CID 166111290) is 2-[1-[2-[2-[3-(difluoromethyl)phenyl]-6-fluoro-4-oxochromen-8-yl]propylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[1-[2-[2-[3-(difluoromethyl)phenyl]-6-fluoro-4-oxochromen-8-yl]propylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[1-[2-[2-[3-(difluoromethyl)phenyl]-6-fluoro-4-oxochromen-8-yl]propylamino]ethyl]benzoic acid is CC(CNC(C)c1ccccc1C(=O)O)c1cc(F)cc2c(=O)cc(-c3cccc(C(F)F)c3)oc12.
What is the InChIKey of 2-[1-[2-[2-[3-(difluoromethyl)phenyl]-6-fluoro-4-oxochromen-8-yl]propylamino]ethyl]benzoic acid?
The InChIKey is PLNPDOOVQSBKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO4/c1-15(14-32-16(2)20-8-3-4-9-21(20)28(34)35)22-11-19(29)12-23-24(33)13-25(36-26(22)23)17-6-5-7-18(10-17)27(30)31/h3-13,15-16,27,32H,14H2,1-2H3,(H,34,35).
What are the key properties of 2-[1-[2-[2-[3-(difluoromethyl)phenyl]-6-fluoro-4-oxochromen-8-yl]propylamino]ethyl]benzoic acid?
2-[1-[2-[2-[3-(difluoromethyl)phenyl]-6-fluoro-4-oxochromen-8-yl]propylamino]ethyl]benzoic acid has a molecular weight of 495.50 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[2-[3-(difluoromethyl)phenyl]-6-fluoro-4-oxochromen-8-yl]propylamino]ethyl]benzoic acid is sourced from PubChem (CID 166111290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).