2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid

C35H39NO6S — CID 78109282

IUPAC2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid
SMILESCc1c(-c2c(C)c(C)c(NS(=O)(=O)c3cccc4ccccc34)c(C)c2C(OC(C)(C)C)C(=O)O)ccc2c1CCCO2
InChIInChI=1S/C35H39NO6S/c1-20-21(2)32(36-43(39,40)29-16-10-13-24-12-8-9-14-27(24)29)23(4)31(33(34(37)38)42-35(5,6)7)30(20)26-17-18-28-25(22(26)3)15-11-19-41-28/h8-10,12-14,16-18,33,36H,11,15,19H2,1-7H3,(H,37,38)
InChIKeyDSHNHMJTDZEQBA-UHFFFAOYSA-N
MW601.77 g/mol
LogP7.81
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid

2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid (PubChem CID 78109282) has the molecular formula C35H39NO6S and a molecular weight of 601.77 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid
PubChem CID78109282
Molecular FormulaC35H39NO6S
Molecular Weight601.77 g/mol
Exact Mass601.25
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid
SMILESCc1c(-c2c(C)c(C)c(NS(=O)(=O)c3cccc4ccccc34)c(C)c2C(OC(C)(C)C)C(=O)O)ccc2c1CCCO2
InChIInChI=1S/C35H39NO6S/c1-20-21(2)32(36-43(39,40)29-16-10-13-24-12-8-9-14-27(24)29)23(4)31(33(34(37)38)42-35(5,6)7)30(20)26-17-18-28-25(22(26)3)15-11-19-41-28/h8-10,12-14,16-18,33,36H,11,15,19H2,1-7H3,(H,37,38)
InChIKeyDSHNHMJTDZEQBA-UHFFFAOYSA-N
XLogP7.81
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid (CID 78109282) is 2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid is Cc1c(-c2c(C)c(C)c(NS(=O)(=O)c3cccc4ccccc34)c(C)c2C(OC(C)(C)C)C(=O)O)ccc2c1CCCO2.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid?
The InChIKey is DSHNHMJTDZEQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO6S/c1-20-21(2)32(36-43(39,40)29-16-10-13-24-12-8-9-14-27(24)29)23(4)31(33(34(37)38)42-35(5,6)7)30(20)26-17-18-28-25(22(26)3)15-11-19-41-28/h8-10,12-14,16-18,33,36H,11,15,19H2,1-7H3,(H,37,38).
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid?
2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid has a molecular weight of 601.77 g/mol, XLogP of 7.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid is sourced from PubChem (CID 78109282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).