2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(4-fluorophenyl)ethenyl]-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H36FNO6S — CID 78118286

IUPAC2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(4-fluorophenyl)ethenyl]-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(C=Cc2ccc(F)cc2)c(NS(C)(=O)=O)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C32H36FNO6S/c1-19-25(15-11-21-9-13-24(33)14-10-21)29(34-41(6,37)38)20(2)28(30(31(35)36)40-32(3,4)5)27(19)23-12-16-26-22(18-23)8-7-17-39-26/h9-16,18,30,34H,7-8,17H2,1-6H3,(H,35,36)
InChIKeyXDEUZGRERWJROY-UHFFFAOYSA-N
MW581.71 g/mol
LogP6.92
Rot. Bonds8

About 2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(4-fluorophenyl)ethenyl]-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(4-fluorophenyl)ethenyl]-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 78118286) has the molecular formula C32H36FNO6S and a molecular weight of 581.71 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(4-fluorophenyl)ethenyl]-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(4-fluorophenyl)ethenyl]-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID78118286
Molecular FormulaC32H36FNO6S
Molecular Weight581.71 g/mol
Exact Mass581.22
IUPAC Name2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(4-fluorophenyl)ethenyl]-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(C=Cc2ccc(F)cc2)c(NS(C)(=O)=O)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C32H36FNO6S/c1-19-25(15-11-21-9-13-24(33)14-10-21)29(34-41(6,37)38)20(2)28(30(31(35)36)40-32(3,4)5)27(19)23-12-16-26-22(18-23)8-7-17-39-26/h9-16,18,30,34H,7-8,17H2,1-6H3,(H,35,36)
InChIKeyXDEUZGRERWJROY-UHFFFAOYSA-N
XLogP6.92
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(4-fluorophenyl)ethenyl]-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(4-fluorophenyl)ethenyl]-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 78118286) is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(4-fluorophenyl)ethenyl]-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(4-fluorophenyl)ethenyl]-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(4-fluorophenyl)ethenyl]-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(C=Cc2ccc(F)cc2)c(NS(C)(=O)=O)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)-4-[2-(4-fluorophenyl)ethenyl]-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is XDEUZGRERWJROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FNO6S/c1-19-25(15-11-21-9-13-24(33)14-10-21)29(34-41(6,37)38)20(2)28(30(31(35)36)40-32(3,4)5)27(19)23-12-16-26-22(18-23)8-7-17-39-26/h9-16,18,30,34H,7-8,17H2,1-6H3,(H,35,36).
What are the key properties of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(4-fluorophenyl)ethenyl]-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(4-fluorophenyl)ethenyl]-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 581.71 g/mol, XLogP of 6.92, 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)-4-[2-(4-fluorophenyl)ethenyl]-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 78118286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).