2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid

C25H19F2NO4 — CID 166111045

IUPAC2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(-c3cc(F)cc(F)c3)cc(=O)c2c1
InChIInChI=1S/C25H19F2NO4/c1-13-7-19(14(2)28-21-6-4-3-5-18(21)25(30)31)24-20(8-13)22(29)12-23(32-24)15-9-16(26)11-17(27)10-15/h3-12,14,28H,1-2H3,(H,30,31)/t14-/m1/s1
InChIKeyAOXATCNITFZHTI-CQSZACIVSA-N
MW435.43 g/mol
LogP5.92
Rot. Bonds5

About 2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid (PubChem CID 166111045) has the molecular formula C25H19F2NO4 and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
PubChem CID166111045
Molecular FormulaC25H19F2NO4
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Name2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(-c3cc(F)cc(F)c3)cc(=O)c2c1
InChIInChI=1S/C25H19F2NO4/c1-13-7-19(14(2)28-21-6-4-3-5-18(21)25(30)31)24-20(8-13)22(29)12-23(32-24)15-9-16(26)11-17(27)10-15/h3-12,14,28H,1-2H3,(H,30,31)/t14-/m1/s1
InChIKeyAOXATCNITFZHTI-CQSZACIVSA-N
XLogP5.92
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.43
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid with MolForge

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Related Compounds

2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755
2-[1-[6-methyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111769
2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid
CID 166111060
2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111558
2-[1-[6-methyl-2-(1-methylindol-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166147238
2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111250
2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146838
2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146863
2-[1-[2-[(3Z)-3-(dimethylaminomethylidene)-5-methyl-4-methylidenecyclohexa-1,5-dien-1-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166147142
2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166589503
2-[1-[2-(1H-indazol-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146541
2-[[(1R)-1-[2-[4-(1-cyanocyclopropyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166589422

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid (CID 166111045) is 2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(-c3cc(F)cc(F)c3)cc(=O)c2c1.
What is the InChIKey of 2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The InChIKey is AOXATCNITFZHTI-CQSZACIVSA-N. The full InChI is InChI=1S/C25H19F2NO4/c1-13-7-19(14(2)28-21-6-4-3-5-18(21)25(30)31)24-20(8-13)22(29)12-23(32-24)15-9-16(26)11-17(27)10-15/h3-12,14,28H,1-2H3,(H,30,31)/t14-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid has a molecular weight of 435.43 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 166111045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).