2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H35NO6S — CID 123232793

IUPAC2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(NS(=O)(=O)C=Cc2ccccc2)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C31H35NO6S/c1-20-18-25(32-39(35,36)17-15-22-10-7-6-8-11-22)21(2)28(29(30(33)34)38-31(3,4)5)27(20)24-13-14-26-23(19-24)12-9-16-37-26/h6-8,10-11,13-15,17-19,29,32H,9,12,16H2,1-5H3,(H,33,34)
InChIKeyGFSFFXFXWWXFPF-UHFFFAOYSA-N
MW549.69 g/mol
LogP6.65
Rot. Bonds8

About 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123232793) has the molecular formula C31H35NO6S and a molecular weight of 549.69 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123232793
Molecular FormulaC31H35NO6S
Molecular Weight549.69 g/mol
Exact Mass549.22
IUPAC Name2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(NS(=O)(=O)C=Cc2ccccc2)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C31H35NO6S/c1-20-18-25(32-39(35,36)17-15-22-10-7-6-8-11-22)21(2)28(29(30(33)34)38-31(3,4)5)27(20)24-13-14-26-23(19-24)12-9-16-37-26/h6-8,10-11,13-15,17-19,29,32H,9,12,16H2,1-5H3,(H,33,34)
InChIKeyGFSFFXFXWWXFPF-UHFFFAOYSA-N
XLogP6.65
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 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) is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(NS(=O)(=O)C=Cc2ccccc2)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is GFSFFXFXWWXFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO6S/c1-20-18-25(32-39(35,36)17-15-22-10-7-6-8-11-22)21(2)28(29(30(33)34)38-31(3,4)5)27(20)24-13-14-26-23(19-24)12-9-16-37-26/h6-8,10-11,13-15,17-19,29,32H,9,12,16H2,1-5H3,(H,33,34).
What are the key properties of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 549.69 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123232793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).