2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran

C18H18Cl2O — CID 66365246

IUPAC2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran
SMILESClCC(Cc1cccc(Cl)c1)CC1Cc2ccccc2O1
InChIInChI=1S/C18H18Cl2O/c19-12-14(8-13-4-3-6-16(20)9-13)10-17-11-15-5-1-2-7-18(15)21-17/h1-7,9,14,17H,8,10-12H2
InChIKeyJVQBCTSQGKLFAX-UHFFFAOYSA-N
MW321.25 g/mol
LogP5.13
Rot. Bonds5

About 2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran

2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran (PubChem CID 66365246) has the molecular formula C18H18Cl2O and a molecular weight of 321.25 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran
PubChem CID66365246
Molecular FormulaC18H18Cl2O
Molecular Weight321.25 g/mol
Exact Mass320.07
IUPAC Name2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran
SMILESClCC(Cc1cccc(Cl)c1)CC1Cc2ccccc2O1
InChIInChI=1S/C18H18Cl2O/c19-12-14(8-13-4-3-6-16(20)9-13)10-17-11-15-5-1-2-7-18(15)21-17/h1-7,9,14,17H,8,10-12H2
InChIKeyJVQBCTSQGKLFAX-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.25
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-2,3-dihydro-1-benzofuran
CID 141218488
1-chloro-3-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66048137
1,3-dichloro-2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66049437
(2S)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9079755
3-(2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-amine
CID 66363440
5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane
CID 116525232
2-(4-chlorophenyl)-3-(2,3-dihydro-1-benzofuran-2-yl)propan-1-amine
CID 79441587
2-[3-chloro-2-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran
CID 79435863
2-[(3-chlorophenyl)methyl]-3-(5-methyloxolan-2-yl)propan-1-ol
CID 103142480
2-(4-chlorobutyl)-2,3-dihydro-1-benzofuran
CID 66363280
2-(3-chloro-2-methylpentyl)-2,3-dihydro-1-benzofuran
CID 66363434
1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene
CID 66048800

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran (CID 66365246) is 2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran is ClCC(Cc1cccc(Cl)c1)CC1Cc2ccccc2O1.
What is the InChIKey of 2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran?
The InChIKey is JVQBCTSQGKLFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O/c19-12-14(8-13-4-3-6-16(20)9-13)10-17-11-15-5-1-2-7-18(15)21-17/h1-7,9,14,17H,8,10-12H2.
What are the key properties of 2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran?
2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran has a molecular weight of 321.25 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 66365246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).