(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C17H15FO4 — CID 39817576

IUPAC(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESO=C(OCc1ccc(F)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H15FO4/c18-14-5-2-12(3-6-14)11-22-17(19)13-4-7-15-16(10-13)21-9-1-8-20-15/h2-7,10H,1,8-9,11H2
InChIKeyZXVUKTLBJWTVDR-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.34
Rot. Bonds3

About (4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 39817576) has the molecular formula C17H15FO4 and a molecular weight of 302.30 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID39817576
Molecular FormulaC17H15FO4
Molecular Weight302.30 g/mol
Exact Mass302.10
IUPAC Name(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESO=C(OCc1ccc(F)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H15FO4/c18-14-5-2-12(3-6-14)11-22-17(19)13-4-7-15-16(10-13)21-9-1-8-20-15/h2-7,10H,1,8-9,11H2
InChIKeyZXVUKTLBJWTVDR-UHFFFAOYSA-N
XLogP3.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate 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

(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
(4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 25048762
(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841805
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46818176
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluorobenzoate
CID 9198451
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18100305
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
(3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18100306
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 16558938
but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 71900581

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 39817576) is (4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is O=C(OCc1ccc(F)cc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is ZXVUKTLBJWTVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO4/c18-14-5-2-12(3-6-14)11-22-17(19)13-4-7-15-16(10-13)21-9-1-8-20-15/h2-7,10H,1,8-9,11H2.
What are the key properties of (4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 302.30 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 39817576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).