(7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone

C17H12Cl2O2 — CID 73333671

IUPAC(7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone
SMILESO=C(C1=Cc2cc(Cl)cc(Cl)c2OCC1)c1ccccc1
InChIInChI=1S/C17H12Cl2O2/c18-14-9-13-8-12(6-7-21-17(13)15(19)10-14)16(20)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2
InChIKeyWXYNQYXZLUVKGC-UHFFFAOYSA-N
MW319.19 g/mol
LogP5.04
Rot. Bonds2

About (7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone

(7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone (PubChem CID 73333671) has the molecular formula C17H12Cl2O2 and a molecular weight of 319.19 g/mol. Its IUPAC name is (7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone.

Molecular Properties

Compound Name(7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone
PubChem CID73333671
Molecular FormulaC17H12Cl2O2
Molecular Weight319.19 g/mol
Exact Mass318.02
IUPAC Name(7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone
SMILESO=C(C1=Cc2cc(Cl)cc(Cl)c2OCC1)c1ccccc1
InChIInChI=1S/C17H12Cl2O2/c18-14-9-13-8-12(6-7-21-17(13)15(19)10-14)16(20)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2
InChIKeyWXYNQYXZLUVKGC-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.19
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone?
The IUPAC name of (7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone (CID 73333671) is (7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone.
What is the SMILES notation for (7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone?
The canonical SMILES for (7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone is O=C(C1=Cc2cc(Cl)cc(Cl)c2OCC1)c1ccccc1.
What is the InChIKey of (7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone?
The InChIKey is WXYNQYXZLUVKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O2/c18-14-9-13-8-12(6-7-21-17(13)15(19)10-14)16(20)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2.
What are the key properties of (7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone?
(7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone has a molecular weight of 319.19 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone is sourced from PubChem (CID 73333671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).