1-benzyl-2-[3-(3-chloroprop-2-enoxy)propoxy]benzene

C19H21ClO2 — CID 54452450

IUPAC1-benzyl-2-[3-(3-chloroprop-2-enoxy)propoxy]benzene
SMILESClC=CCOCCCOc1ccccc1Cc1ccccc1
InChIInChI=1S/C19H21ClO2/c20-12-6-13-21-14-7-15-22-19-11-5-4-10-18(19)16-17-8-2-1-3-9-17/h1-6,8-12H,7,13-16H2
InChIKeyWVWLSOGKWRPFBB-UHFFFAOYSA-N
MW316.83 g/mol
LogP4.82
Rot. Bonds9

About 1-benzyl-2-[3-(3-chloroprop-2-enoxy)propoxy]benzene

1-benzyl-2-[3-(3-chloroprop-2-enoxy)propoxy]benzene (PubChem CID 54452450) has the molecular formula C19H21ClO2 and a molecular weight of 316.83 g/mol. Its IUPAC name is 1-benzyl-2-[3-(3-chloroprop-2-enoxy)propoxy]benzene.

Molecular Properties

Compound Name1-benzyl-2-[3-(3-chloroprop-2-enoxy)propoxy]benzene
PubChem CID54452450
Molecular FormulaC19H21ClO2
Molecular Weight316.83 g/mol
Exact Mass316.12
IUPAC Name1-benzyl-2-[3-(3-chloroprop-2-enoxy)propoxy]benzene
SMILESClC=CCOCCCOc1ccccc1Cc1ccccc1
InChIInChI=1S/C19H21ClO2/c20-12-6-13-21-14-7-15-22-19-11-5-4-10-18(19)16-17-8-2-1-3-9-17/h1-6,8-12H,7,13-16H2
InChIKeyWVWLSOGKWRPFBB-UHFFFAOYSA-N
XLogP4.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-benzylphenoxy)-N-methylethanamine
CID 12660328
[(Z)-3-chloroprop-2-enoxy]methylbenzene
CID 131246507
5-(2-benzylphenoxy)-N-methylpentan-1-amine
CID 12660345
2-[2-[(E)-3-chloroprop-2-enoxy]phenyl]ethanamine
CID 60905172
N-[2-(2-benzylphenoxy)ethyl]propan-2-amine
CID 62598105
1-[[(E)-but-2-enoxy]methyl]-2-[2-[2-[[(E)-but-2-enoxy]methyl]phenoxy]ethoxy]benzene
CID 102197349
2-[2-[2-(2-benzylphenoxy)ethylamino]ethoxy]ethanol
CID 2231870
2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium
CID 4117707
(2-benzylphenyl) formate
CID 146231957
1-(2-bromoethoxy)-2-[(4-chlorophenyl)methyl]benzene
CID 56925902
bis(2-benzylphenoxy)-oxophosphanium
CID 67546168
3-[(2-benzylphenoxy)methyl]pyridine
CID 112814185

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[3-(3-chloroprop-2-enoxy)propoxy]benzene?
The IUPAC name of 1-benzyl-2-[3-(3-chloroprop-2-enoxy)propoxy]benzene (CID 54452450) is 1-benzyl-2-[3-(3-chloroprop-2-enoxy)propoxy]benzene.
What is the SMILES notation for 1-benzyl-2-[3-(3-chloroprop-2-enoxy)propoxy]benzene?
The canonical SMILES for 1-benzyl-2-[3-(3-chloroprop-2-enoxy)propoxy]benzene is ClC=CCOCCCOc1ccccc1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-[3-(3-chloroprop-2-enoxy)propoxy]benzene?
The InChIKey is WVWLSOGKWRPFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO2/c20-12-6-13-21-14-7-15-22-19-11-5-4-10-18(19)16-17-8-2-1-3-9-17/h1-6,8-12H,7,13-16H2.
What are the key properties of 1-benzyl-2-[3-(3-chloroprop-2-enoxy)propoxy]benzene?
1-benzyl-2-[3-(3-chloroprop-2-enoxy)propoxy]benzene has a molecular weight of 316.83 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[3-(3-chloroprop-2-enoxy)propoxy]benzene is sourced from PubChem (CID 54452450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).