(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone

C17H15ClO3 — CID 43340633

IUPAC(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2cc3c(cc2Cl)OCCCO3)c1
InChIInChI=1S/C17H15ClO3/c1-11-4-2-5-12(8-11)17(19)13-9-15-16(10-14(13)18)21-7-3-6-20-15/h2,4-5,8-10H,3,6-7H2,1H3
InChIKeyCNUCGWRZHZMKBR-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.04
Rot. Bonds2

About (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone (PubChem CID 43340633) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone.

Molecular Properties

Compound Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone
PubChem CID43340633
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2cc3c(cc2Cl)OCCCO3)c1
InChIInChI=1S/C17H15ClO3/c1-11-4-2-5-12(8-11)17(19)13-9-15-16(10-14(13)18)21-7-3-6-20-15/h2,4-5,8-10H,3,6-7H2,1H3
InChIKeyCNUCGWRZHZMKBR-UHFFFAOYSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone 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

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone
CID 43162189
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone
CID 43340554
(2-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 106860734
3,4-dihydro-2H-chromen-6-yl-(3-methylphenyl)methanone
CID 54908650
(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 81109944
(3-chloro-4-pyridinyl)-(3-methylphenyl)methanone
CID 105079332
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
bis(3-methylphenyl)methanone
CID 17848
(2,4-dichloro-3-methylphenyl)-(3-methylphenyl)methanone
CID 175158311
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylfuran-2-yl)methanone
CID 43463545
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone
CID 43463549
(4-chloro-3-methylphenyl)-(3-methylphenyl)methanone
CID 112694024

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone?
The IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone (CID 43340633) is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone.
What is the SMILES notation for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone?
The canonical SMILES for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone is Cc1cccc(C(=O)c2cc3c(cc2Cl)OCCCO3)c1.
What is the InChIKey of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone?
The InChIKey is CNUCGWRZHZMKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-11-4-2-5-12(8-11)17(19)13-9-15-16(10-14(13)18)21-7-3-6-20-15/h2,4-5,8-10H,3,6-7H2,1H3.
What are the key properties of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone?
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone has a molecular weight of 302.76 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone is sourced from PubChem (CID 43340633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).