5-benzo[b][1]benzoxepin-2-ylfuran-2-carbaldehyde

C19H12O3 — CID 169336117

IUPAC5-benzo[b][1]benzoxepin-2-ylfuran-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3c(c2)Oc2ccccc2C=C3)o1
InChIInChI=1S/C19H12O3/c20-12-16-9-10-18(21-16)15-8-7-14-6-5-13-3-1-2-4-17(13)22-19(14)11-15/h1-12H
InChIKeyOMLMEBYCNVIKQQ-UHFFFAOYSA-N
MW288.30 g/mol
LogP5.04
Rot. Bonds2

About 5-benzo[b][1]benzoxepin-2-ylfuran-2-carbaldehyde

5-benzo[b][1]benzoxepin-2-ylfuran-2-carbaldehyde (PubChem CID 169336117) has the molecular formula C19H12O3 and a molecular weight of 288.30 g/mol. Its IUPAC name is 5-benzo[b][1]benzoxepin-2-ylfuran-2-carbaldehyde.

Molecular Properties

Compound Name5-benzo[b][1]benzoxepin-2-ylfuran-2-carbaldehyde
PubChem CID169336117
Molecular FormulaC19H12O3
Molecular Weight288.30 g/mol
Exact Mass288.08
IUPAC Name5-benzo[b][1]benzoxepin-2-ylfuran-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3c(c2)Oc2ccccc2C=C3)o1
InChIInChI=1S/C19H12O3/c20-12-16-9-10-18(21-16)15-8-7-14-6-5-13-3-1-2-4-17(13)22-19(14)11-15/h1-12H
InChIKeyOMLMEBYCNVIKQQ-UHFFFAOYSA-N
XLogP5.04
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.30
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-benzo[b][1]benzoxepin-2-ylfuran-2-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

5-acridin-2-ylfuran-2-carbaldehyde
CID 169333174
5-(4-formylphenyl)furan-2-carbaldehyde
CID 7183276
5-(3-bromo-4-ethylphenyl)furan-2-carbaldehyde
CID 169333111
5-(4-sulfanylphenyl)furan-2-carbaldehyde
CID 169336212
5-(4-bromophenyl)furan-2-carbaldehyde
CID 619577
furan;5-phenylfuran-2-carbaldehyde
CID 175007564
5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)furan-2-carbaldehyde
CID 169332554
5-(3-iodo-4-methylphenyl)furan-2-carbaldehyde
CID 130498195
5-(5-formylfuran-3-yl)furan-2-carbaldehyde
CID 175213129
5-(4-naphthalen-2-yloxyphenyl)furan-2-carbaldehyde
CID 169334590
5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde
CID 169332998
5-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde
CID 169334900

Frequently Asked Questions

What is the IUPAC name of 5-benzo[b][1]benzoxepin-2-ylfuran-2-carbaldehyde?
The IUPAC name of 5-benzo[b][1]benzoxepin-2-ylfuran-2-carbaldehyde (CID 169336117) is 5-benzo[b][1]benzoxepin-2-ylfuran-2-carbaldehyde.
What is the SMILES notation for 5-benzo[b][1]benzoxepin-2-ylfuran-2-carbaldehyde?
The canonical SMILES for 5-benzo[b][1]benzoxepin-2-ylfuran-2-carbaldehyde is O=Cc1ccc(-c2ccc3c(c2)Oc2ccccc2C=C3)o1.
What is the InChIKey of 5-benzo[b][1]benzoxepin-2-ylfuran-2-carbaldehyde?
The InChIKey is OMLMEBYCNVIKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O3/c20-12-16-9-10-18(21-16)15-8-7-14-6-5-13-3-1-2-4-17(13)22-19(14)11-15/h1-12H.
What are the key properties of 5-benzo[b][1]benzoxepin-2-ylfuran-2-carbaldehyde?
5-benzo[b][1]benzoxepin-2-ylfuran-2-carbaldehyde has a molecular weight of 288.30 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzo[b][1]benzoxepin-2-ylfuran-2-carbaldehyde is sourced from PubChem (CID 169336117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).