5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid

C18H16O3 — CID 58406996

IUPAC5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid
SMILESCc1ccccc1C1=CCCOc2ccc(C(=O)O)cc21
InChIInChI=1S/C18H16O3/c1-12-5-2-3-6-14(12)15-7-4-10-21-17-9-8-13(18(19)20)11-16(15)17/h2-3,5-9,11H,4,10H2,1H3,(H,19,20)
InChIKeyXNFBQDBPOWDKSN-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.91
Rot. Bonds2

About 5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid

5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid (PubChem CID 58406996) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid
PubChem CID58406996
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid
SMILESCc1ccccc1C1=CCCOc2ccc(C(=O)O)cc21
InChIInChI=1S/C18H16O3/c1-12-5-2-3-6-14(12)15-7-4-10-21-17-9-8-13(18(19)20)11-16(15)17/h2-3,5-9,11H,4,10H2,1H3,(H,19,20)
InChIKeyXNFBQDBPOWDKSN-UHFFFAOYSA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-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 5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid?
The IUPAC name of 5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid (CID 58406996) is 5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid.
What is the SMILES notation for 5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid?
The canonical SMILES for 5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid is Cc1ccccc1C1=CCCOc2ccc(C(=O)O)cc21.
What is the InChIKey of 5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid?
The InChIKey is XNFBQDBPOWDKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-12-5-2-3-6-14(12)15-7-4-10-21-17-9-8-13(18(19)20)11-16(15)17/h2-3,5-9,11H,4,10H2,1H3,(H,19,20).
What are the key properties of 5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid?
5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid is sourced from PubChem (CID 58406996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).