(3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

C16H12ClFO3 — CID 63093813

IUPAC(3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H12ClFO3/c17-12-8-10(2-4-13(12)18)16(19)11-3-5-14-15(9-11)21-7-1-6-20-14/h2-5,8-9H,1,6-7H2
InChIKeyRJKTZBHFBGRSLI-UHFFFAOYSA-N
MW306.72 g/mol
LogP3.87
Rot. Bonds2

About (3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

(3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (PubChem CID 63093813) has the molecular formula C16H12ClFO3 and a molecular weight of 306.72 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
PubChem CID63093813
Molecular FormulaC16H12ClFO3
Molecular Weight306.72 g/mol
Exact Mass306.05
IUPAC Name(3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H12ClFO3/c17-12-8-10(2-4-13(12)18)16(19)11-3-5-14-15(9-11)21-7-1-6-20-14/h2-5,8-9H,1,6-7H2
InChIKeyRJKTZBHFBGRSLI-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-4-fluorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 82875088
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-fluoro-4-methylphenyl)methanone
CID 43337618
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzamide
CID 110764768
2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone
CID 79757453
(E)-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831867
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone
CID 79722939
3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 5194735
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluorophenyl)methanone
CID 766923
1,3-benzodioxol-5-yl-(2,5-difluorophenyl)methanone
CID 43337477
2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 9011913
(3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 107949641

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (CID 63093813) is (3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is O=C(c1ccc(F)c(Cl)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The InChIKey is RJKTZBHFBGRSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO3/c17-12-8-10(2-4-13(12)18)16(19)11-3-5-14-15(9-11)21-7-1-6-20-14/h2-5,8-9H,1,6-7H2.
What are the key properties of (3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
(3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone has a molecular weight of 306.72 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is sourced from PubChem (CID 63093813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).