2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

C29H26N2O4 — CID 166111250

IUPAC2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3ccc(C(C)(C)C#N)cc3)cc(=O)c2c1
InChIInChI=1S/C29H26N2O4/c1-17-13-22(18(2)31-24-8-6-5-7-21(24)28(33)34)27-23(14-17)25(32)15-26(35-27)19-9-11-20(12-10-19)29(3,4)16-30/h5-15,18,31H,1-4H3,(H,33,34)
InChIKeyHHZQRQKATXWITG-UHFFFAOYSA-N
MW466.54 g/mol
LogP6.44
Rot. Bonds6

About 2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 166111250) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
PubChem CID166111250
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3ccc(C(C)(C)C#N)cc3)cc(=O)c2c1
InChIInChI=1S/C29H26N2O4/c1-17-13-22(18(2)31-24-8-6-5-7-21(24)28(33)34)27-23(14-17)25(32)15-26(35-27)19-9-11-20(12-10-19)29(3,4)16-30/h5-15,18,31H,1-4H3,(H,33,34)
InChIKeyHHZQRQKATXWITG-UHFFFAOYSA-N
XLogP6.44
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R)-1-[2-[4-(1-cyanocyclopropyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166589422
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755
2-[1-[2-(1H-indazol-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146541
2-[1-[6-methyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111769
2-[1-[6-methyl-2-(1-methylindol-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166147238
2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111558
2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 175509402
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-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146838
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-4-oxo-2-pyrrolo[1,2-a]pyrazin-1-ylchromen-8-yl)ethylamino]benzoic acid
CID 166146762

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 166111250) is 2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3ccc(C(C)(C)C#N)cc3)cc(=O)c2c1.
What is the InChIKey of 2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is HHZQRQKATXWITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-17-13-22(18(2)31-24-8-6-5-7-21(24)28(33)34)27-23(14-17)25(32)15-26(35-27)19-9-11-20(12-10-19)29(3,4)16-30/h5-15,18,31H,1-4H3,(H,33,34).
What are the key properties of 2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 466.54 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166111250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).