2-[1-benzyl-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H35NO5 — CID 90380459

IUPAC2-[1-benzyl-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(c(C(OC(C)(C)C)C(=O)O)c1-c1ccc3c(c1)CCCO3)CCC(=O)N2Cc1ccccc1
InChIInChI=1S/C32H35NO5/c1-20-17-25-24(13-15-27(34)33(25)19-21-9-6-5-7-10-21)29(30(31(35)36)38-32(2,3)4)28(20)23-12-14-26-22(18-23)11-8-16-37-26/h5-7,9-10,12,14,17-18,30H,8,11,13,15-16,19H2,1-4H3,(H,35,36)
InChIKeyVSXJIQJLVJOCTH-UHFFFAOYSA-N
MW513.63 g/mol
LogP6.41
Rot. Bonds6

About 2-[1-benzyl-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[1-benzyl-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380459) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is 2-[1-benzyl-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90380459
Molecular FormulaC32H35NO5
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Name2-[1-benzyl-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(c(C(OC(C)(C)C)C(=O)O)c1-c1ccc3c(c1)CCCO3)CCC(=O)N2Cc1ccccc1
InChIInChI=1S/C32H35NO5/c1-20-17-25-24(13-15-27(34)33(25)19-21-9-6-5-7-10-21)29(30(31(35)36)38-32(2,3)4)28(20)23-12-14-26-22(18-23)11-8-16-37-26/h5-7,9-10,12,14,17-18,30H,8,11,13,15-16,19H2,1-4H3,(H,35,36)
InChIKeyVSXJIQJLVJOCTH-UHFFFAOYSA-N
XLogP6.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-benzyl-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

2-[5-(benzylsulfonylamino)-2-(3,4-dihydro-2H-chromen-6-yl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380293
methyl 2-[6-(3,4-dihydro-2H-chromen-6-yl)-1,7-dimethyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 134526417
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 158655871
2-[5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380324
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 74763303
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377449
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123232793
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118875732
2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377438
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-5-(2-phenylethylsulfinylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 155373163
2-[5-[(3-chlorophenyl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,4,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380298
2-[5-acetamido-2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380380

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[1-benzyl-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380459) is 2-[1-benzyl-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[1-benzyl-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[1-benzyl-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(c(C(OC(C)(C)C)C(=O)O)c1-c1ccc3c(c1)CCCO3)CCC(=O)N2Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VSXJIQJLVJOCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO5/c1-20-17-25-24(13-15-27(34)33(25)19-21-9-6-5-7-10-21)29(30(31(35)36)38-32(2,3)4)28(20)23-12-14-26-22(18-23)11-8-16-37-26/h5-7,9-10,12,14,17-18,30H,8,11,13,15-16,19H2,1-4H3,(H,35,36).
What are the key properties of 2-[1-benzyl-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[1-benzyl-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 513.63 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).