6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene

C16H13Cl2IO — CID 103210760

IUPAC6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene
SMILESClc1cc(C(Cl)c2ccc3c(c2)CCCO3)ccc1I
InChIInChI=1S/C16H13Cl2IO/c17-13-9-12(3-5-14(13)19)16(18)11-4-6-15-10(8-11)2-1-7-20-15/h3-6,8-9,16H,1-2,7H2
InChIKeyDTOAYDZHQQNERM-UHFFFAOYSA-N
MW419.09 g/mol
LogP5.60
Rot. Bonds2

About 6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene

6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene (PubChem CID 103210760) has the molecular formula C16H13Cl2IO and a molecular weight of 419.09 g/mol. Its IUPAC name is 6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene
PubChem CID103210760
Molecular FormulaC16H13Cl2IO
Molecular Weight419.09 g/mol
Exact Mass417.94
IUPAC Name6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene
SMILESClc1cc(C(Cl)c2ccc3c(c2)CCCO3)ccc1I
InChIInChI=1S/C16H13Cl2IO/c17-13-9-12(3-5-14(13)19)16(18)11-4-6-15-10(8-11)2-1-7-20-15/h3-6,8-9,16H,1-2,7H2
InChIKeyDTOAYDZHQQNERM-UHFFFAOYSA-N
XLogP5.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.09
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4-chlorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63434966
6-[chloro-(3-chloro-4-iodophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 103210512
6-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,4-dihydro-2H-chromene
CID 107957741
6-[chloro-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 61085686
6-[chloro(thiophen-3-yl)methyl]-3,4-dihydro-2H-chromene
CID 61084871
5-[chloro(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63430140
6-[chloro-(2-chloro-4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63434838
5-[chloro-(3-chloro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63429924
6-[chloro-(5-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63435317
6-[chloro-(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-2H-chromene
CID 63435187
6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene
CID 63434925
N-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine
CID 103216192

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene (CID 103210760) is 6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene is Clc1cc(C(Cl)c2ccc3c(c2)CCCO3)ccc1I.
What is the InChIKey of 6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene?
The InChIKey is DTOAYDZHQQNERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2IO/c17-13-9-12(3-5-14(13)19)16(18)11-4-6-15-10(8-11)2-1-7-20-15/h3-6,8-9,16H,1-2,7H2.
What are the key properties of 6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene?
6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene has a molecular weight of 419.09 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 103210760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).