2-[(3S)-6-[[3-[2-(2-cyclopropyloxyethoxy)-4-methyl-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C31H32O6 — CID 141469100

IUPAC2-[(3S)-6-[[3-[2-(2-cyclopropyloxyethoxy)-4-methyl-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc2c(c(OCCOC3CC3)c1-c1cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c1)CC2
InChIInChI=1S/C31H32O6/c1-19-13-21-5-9-27(21)31(35-12-11-34-24-6-7-24)30(19)22-4-2-3-20(14-22)17-36-25-8-10-26-23(15-29(32)33)18-37-28(26)16-25/h2-4,8,10,13-14,16,23-24H,5-7,9,11-12,15,17-18H2,1H3,(H,32,33)/t23-/m1/s1
InChIKeyNUISITWAFXWMII-HSZRJFAPSA-N
MW500.59 g/mol
LogP5.85
Rot. Bonds11

About 2-[(3S)-6-[[3-[2-(2-cyclopropyloxyethoxy)-4-methyl-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[3-[2-(2-cyclopropyloxyethoxy)-4-methyl-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 141469100) has the molecular formula C31H32O6 and a molecular weight of 500.59 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-[2-(2-cyclopropyloxyethoxy)-4-methyl-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[3-[2-(2-cyclopropyloxyethoxy)-4-methyl-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID141469100
Molecular FormulaC31H32O6
Molecular Weight500.59 g/mol
Exact Mass500.22
IUPAC Name2-[(3S)-6-[[3-[2-(2-cyclopropyloxyethoxy)-4-methyl-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc2c(c(OCCOC3CC3)c1-c1cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c1)CC2
InChIInChI=1S/C31H32O6/c1-19-13-21-5-9-27(21)31(35-12-11-34-24-6-7-24)30(19)22-4-2-3-20(14-22)17-36-25-8-10-26-23(15-29(32)33)18-37-28(26)16-25/h2-4,8,10,13-14,16,23-24H,5-7,9,11-12,15,17-18H2,1H3,(H,32,33)/t23-/m1/s1
InChIKeyNUISITWAFXWMII-HSZRJFAPSA-N
XLogP5.85
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3S)-6-[[3-[2-(2-cyclopropyloxyethoxy)-4-methyl-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]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-[(3S)-6-[[3-[2-(2-cyclopropyloxyethoxy)-4-methyl-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[3-[2-(2-cyclopropyloxyethoxy)-4-methyl-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 141469100) is 2-[(3S)-6-[[3-[2-(2-cyclopropyloxyethoxy)-4-methyl-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[3-[2-(2-cyclopropyloxyethoxy)-4-methyl-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[3-[2-(2-cyclopropyloxyethoxy)-4-methyl-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc2c(c(OCCOC3CC3)c1-c1cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c1)CC2.
What is the InChIKey of 2-[(3S)-6-[[3-[2-(2-cyclopropyloxyethoxy)-4-methyl-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is NUISITWAFXWMII-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H32O6/c1-19-13-21-5-9-27(21)31(35-12-11-34-24-6-7-24)30(19)22-4-2-3-20(14-22)17-36-25-8-10-26-23(15-29(32)33)18-37-28(26)16-25/h2-4,8,10,13-14,16,23-24H,5-7,9,11-12,15,17-18H2,1H3,(H,32,33)/t23-/m1/s1.
What are the key properties of 2-[(3S)-6-[[3-[2-(2-cyclopropyloxyethoxy)-4-methyl-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[3-[2-(2-cyclopropyloxyethoxy)-4-methyl-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 500.59 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-[2-(2-cyclopropyloxyethoxy)-4-methyl-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 141469100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).