5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid

C18H19FO3 — CID 72824849

IUPAC5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(C=CC1=CC(C)(C)COc2ccc(F)cc21)=CC(=O)O
InChIInChI=1S/C18H19FO3/c1-12(8-17(20)21)4-5-13-10-18(2,3)11-22-16-7-6-14(19)9-15(13)16/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyKACQPKJPNDHWAB-UHFFFAOYSA-N
MW302.35 g/mol
LogP4.21
Rot. Bonds3

About 5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid

5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid (PubChem CID 72824849) has the molecular formula C18H19FO3 and a molecular weight of 302.35 g/mol. Its IUPAC name is 5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID72824849
Molecular FormulaC18H19FO3
Molecular Weight302.35 g/mol
Exact Mass302.13
IUPAC Name5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(C=CC1=CC(C)(C)COc2ccc(F)cc21)=CC(=O)O
InChIInChI=1S/C18H19FO3/c1-12(8-17(20)21)4-5-13-10-18(2,3)11-22-16-7-6-14(19)9-15(13)16/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyKACQPKJPNDHWAB-UHFFFAOYSA-N
XLogP4.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic 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-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid (CID 72824849) is 5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid is CC(C=CC1=CC(C)(C)COc2ccc(F)cc21)=CC(=O)O.
What is the InChIKey of 5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is KACQPKJPNDHWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO3/c1-12(8-17(20)21)4-5-13-10-18(2,3)11-22-16-7-6-14(19)9-15(13)16/h4-10H,11H2,1-3H3,(H,20,21).
What are the key properties of 5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 302.35 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 72824849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).