2-[1-[(4-chlorophenyl)methylsulfonyl]-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H36ClNO6S — CID 90380461

IUPAC2-[1-[(4-chlorophenyl)methylsulfonyl]-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(c(C(OC(C)(C)C)C(=O)O)c1-c1ccc3c(c1)CCCO3)CCCN2S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C32H36ClNO6S/c1-20-17-26-25(8-5-15-34(26)41(37,38)19-21-9-12-24(33)13-10-21)29(30(31(35)36)40-32(2,3)4)28(20)23-11-14-27-22(18-23)7-6-16-39-27/h9-14,17-18,30H,5-8,15-16,19H2,1-4H3,(H,35,36)
InChIKeyZCLJVYXMLMCWHB-UHFFFAOYSA-N
MW598.16 g/mol
LogP6.86
Rot. Bonds7

About 2-[1-[(4-chlorophenyl)methylsulfonyl]-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[1-[(4-chlorophenyl)methylsulfonyl]-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380461) has the molecular formula C32H36ClNO6S and a molecular weight of 598.16 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methylsulfonyl]-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methylsulfonyl]-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90380461
Molecular FormulaC32H36ClNO6S
Molecular Weight598.16 g/mol
Exact Mass597.20
IUPAC Name2-[1-[(4-chlorophenyl)methylsulfonyl]-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(c(C(OC(C)(C)C)C(=O)O)c1-c1ccc3c(c1)CCCO3)CCCN2S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C32H36ClNO6S/c1-20-17-26-25(8-5-15-34(26)41(37,38)19-21-9-12-24(33)13-10-21)29(30(31(35)36)40-32(2,3)4)28(20)23-11-14-27-22(18-23)7-6-16-39-27/h9-14,17-18,30H,5-8,15-16,19H2,1-4H3,(H,35,36)
InChIKeyZCLJVYXMLMCWHB-UHFFFAOYSA-N
XLogP6.86
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.16
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 90380383
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CID 118563147
CID 118563147
CID 118563150
CID 118563150
CID 118563180
CID 118563180
CID 118583909
CID 118583909
CID 118584006
CID 118584006
CID 118584007
CID 118584007
CID 154585727
CID 154585727
CID 71575830
CID 71575830

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methylsulfonyl]-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[1-[(4-chlorophenyl)methylsulfonyl]-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380461) is 2-[1-[(4-chlorophenyl)methylsulfonyl]-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methylsulfonyl]-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methylsulfonyl]-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-3,4-dihydro-2H-quinolin-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)CCCN2S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methylsulfonyl]-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ZCLJVYXMLMCWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClNO6S/c1-20-17-26-25(8-5-15-34(26)41(37,38)19-21-9-12-24(33)13-10-21)29(30(31(35)36)40-32(2,3)4)28(20)23-11-14-27-22(18-23)7-6-16-39-27/h9-14,17-18,30H,5-8,15-16,19H2,1-4H3,(H,35,36).
What are the key properties of 2-[1-[(4-chlorophenyl)methylsulfonyl]-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[1-[(4-chlorophenyl)methylsulfonyl]-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 598.16 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methylsulfonyl]-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).