7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

C16H13Cl2IO2 — CID 63432946

IUPAC7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1cc2c(cc1C(Cl)c1ccccc1I)OCCCO2
InChIInChI=1S/C16H13Cl2IO2/c17-12-9-15-14(20-6-3-7-21-15)8-11(12)16(18)10-4-1-2-5-13(10)19/h1-2,4-5,8-9,16H,3,6-7H2
InChIKeyNPXIZSZMVRCEBN-UHFFFAOYSA-N
MW435.09 g/mol
LogP5.43
Rot. Bonds2

About 7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 63432946) has the molecular formula C16H13Cl2IO2 and a molecular weight of 435.09 g/mol. Its IUPAC name is 7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID63432946
Molecular FormulaC16H13Cl2IO2
Molecular Weight435.09 g/mol
Exact Mass433.93
IUPAC Name7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1cc2c(cc1C(Cl)c1ccccc1I)OCCCO2
InChIInChI=1S/C16H13Cl2IO2/c17-12-9-15-14(20-6-3-7-21-15)8-11(12)16(18)10-4-1-2-5-13(10)19/h1-2,4-5,8-9,16H,3,6-7H2
InChIKeyNPXIZSZMVRCEBN-UHFFFAOYSA-N
XLogP5.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.09
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-[chloro-(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432735
8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432857
7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79684548
1,4-dichloro-2-[chloro-(2-iodophenyl)methyl]benzene
CID 63436203
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 82874967
7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433297
7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433122
8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 79999400
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol
CID 61081382
7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429460
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol
CID 61081975

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 63432946) is 7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is Clc1cc2c(cc1C(Cl)c1ccccc1I)OCCCO2.
What is the InChIKey of 7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is NPXIZSZMVRCEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2IO2/c17-12-9-15-14(20-6-3-7-21-15)8-11(12)16(18)10-4-1-2-5-13(10)19/h1-2,4-5,8-9,16H,3,6-7H2.
What are the key properties of 7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 435.09 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 63432946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).