3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid

C19H18O3 — CID 18663615

IUPAC3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid
SMILESCC(C)(C)c1ccc2c(c1)C(C(=O)O)=Cc1ccccc1O2
InChIInChI=1S/C19H18O3/c1-19(2,3)13-8-9-17-14(11-13)15(18(20)21)10-12-6-4-5-7-16(12)22-17/h4-11H,1-3H3,(H,20,21)
InChIKeyVFNKTJWUQVLKFD-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.72
Rot. Bonds1

About 3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid

3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid (PubChem CID 18663615) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid.

Molecular Properties

Compound Name3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid
PubChem CID18663615
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid
SMILESCC(C)(C)c1ccc2c(c1)C(C(=O)O)=Cc1ccccc1O2
InChIInChI=1S/C19H18O3/c1-19(2,3)13-8-9-17-14(11-13)15(18(20)21)10-12-6-4-5-7-16(12)22-17/h4-11H,1-3H3,(H,20,21)
InChIKeyVFNKTJWUQVLKFD-UHFFFAOYSA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid?
The IUPAC name of 3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid (CID 18663615) is 3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid.
What is the SMILES notation for 3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid?
The canonical SMILES for 3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid is CC(C)(C)c1ccc2c(c1)C(C(=O)O)=Cc1ccccc1O2.
What is the InChIKey of 3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid?
The InChIKey is VFNKTJWUQVLKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-19(2,3)13-8-9-17-14(11-13)15(18(20)21)10-12-6-4-5-7-16(12)22-17/h4-11H,1-3H3,(H,20,21).
What are the key properties of 3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid?
3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 4.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid is sourced from PubChem (CID 18663615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).