7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

C16H13Cl3O2 — CID 63429460

IUPAC7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1cccc(C(Cl)c2ccc3c(c2)OCCCO3)c1Cl
InChIInChI=1S/C16H13Cl3O2/c17-12-4-1-3-11(16(12)19)15(18)10-5-6-13-14(9-10)21-8-2-7-20-13/h1,3-6,9,15H,2,7-8H2
InChIKeyVXIQMTDVRMYMKM-UHFFFAOYSA-N
MW343.64 g/mol
LogP5.48
Rot. Bonds2

About 7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 63429460) has the molecular formula C16H13Cl3O2 and a molecular weight of 343.64 g/mol. Its IUPAC name is 7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID63429460
Molecular FormulaC16H13Cl3O2
Molecular Weight343.64 g/mol
Exact Mass342.00
IUPAC Name7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1cccc(C(Cl)c2ccc3c(c2)OCCCO3)c1Cl
InChIInChI=1S/C16H13Cl3O2/c17-12-4-1-3-11(16(12)19)15(18)10-5-6-13-14(9-10)21-8-2-7-20-13/h1,3-6,9,15H,2,7-8H2
InChIKeyVXIQMTDVRMYMKM-UHFFFAOYSA-N
XLogP5.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.64
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[bromo-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437711
5-[chloro-(2,3-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63430264
6-[chloro-(2,6-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63434010
6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63434057
6-[chloro-(2,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433969
(2,3-dichlorophenyl)-(3,4-dihydro-2H-chromen-6-yl)methanamine
CID 61026960
7-[chloro-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429848
6-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 82772655
7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81111855
7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429585
8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432857
2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563713

Frequently Asked Questions

What is the IUPAC name of 7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 63429460) is 7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is Clc1cccc(C(Cl)c2ccc3c(c2)OCCCO3)c1Cl.
What is the InChIKey of 7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is VXIQMTDVRMYMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3O2/c17-12-4-1-3-11(16(12)19)15(18)10-5-6-13-14(9-10)21-8-2-7-20-13/h1,3-6,9,15H,2,7-8H2.
What are the key properties of 7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 343.64 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 63429460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).