8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic acid

C26H26O4 — CID 11327107

IUPAC8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OCCC(C(=O)O)C3)c1
InChIInChI=1S/C26H26O4/c1-17-5-3-6-18(2)25(17)21-8-4-7-19(13-21)16-30-23-10-9-20-14-22(26(27)28)11-12-29-24(20)15-23/h3-10,13,15,22H,11-12,14,16H2,1-2H3,(H,27,28)
InChIKeyLPTAIEHCYZVDKZ-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.58
Rot. Bonds5

About 8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic acid

8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic acid (PubChem CID 11327107) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is 8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic acid.

Molecular Properties

Compound Name8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic acid
PubChem CID11327107
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OCCC(C(=O)O)C3)c1
InChIInChI=1S/C26H26O4/c1-17-5-3-6-18(2)25(17)21-8-4-7-19(13-21)16-30-23-10-9-20-14-22(26(27)28)11-12-29-24(20)15-23/h3-10,13,15,22H,11-12,14,16H2,1-2H3,(H,27,28)
InChIKeyLPTAIEHCYZVDKZ-UHFFFAOYSA-N
XLogP5.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic 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 8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic acid?
The IUPAC name of 8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic acid (CID 11327107) is 8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic acid.
What is the SMILES notation for 8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic acid?
The canonical SMILES for 8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic acid is Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OCCC(C(=O)O)C3)c1.
What is the InChIKey of 8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic acid?
The InChIKey is LPTAIEHCYZVDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-17-5-3-6-18(2)25(17)21-8-4-7-19(13-21)16-30-23-10-9-20-14-22(26(27)28)11-12-29-24(20)15-23/h3-10,13,15,22H,11-12,14,16H2,1-2H3,(H,27,28).
What are the key properties of 8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic acid?
8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic acid has a molecular weight of 402.49 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic acid is sourced from PubChem (CID 11327107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).