1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene

C13H18ClO3P — CID 85401894

IUPAC1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene
SMILESCCOP(=O)(CC=Cc1ccc(Cl)cc1)OCC
InChIInChI=1S/C13H18ClO3P/c1-3-16-18(15,17-4-2)11-5-6-12-7-9-13(14)10-8-12/h5-10H,3-4,11H2,1-2H3
InChIKeyWGJJCRBYVMONRY-UHFFFAOYSA-N
MW288.71 g/mol
LogP4.62
Rot. Bonds7

About 1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene

1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene (PubChem CID 85401894) has the molecular formula C13H18ClO3P and a molecular weight of 288.71 g/mol. Its IUPAC name is 1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene
PubChem CID85401894
Molecular FormulaC13H18ClO3P
Molecular Weight288.71 g/mol
Exact Mass288.07
IUPAC Name1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene
SMILESCCOP(=O)(CC=Cc1ccc(Cl)cc1)OCC
InChIInChI=1S/C13H18ClO3P/c1-3-16-18(15,17-4-2)11-5-6-12-7-9-13(14)10-8-12/h5-10H,3-4,11H2,1-2H3
InChIKeyWGJJCRBYVMONRY-UHFFFAOYSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chlorophenyl)prop-2-enyl diethyl phosphate
CID 71374649
3-(3-diethoxyphosphorylprop-1-enyl)benzonitrile
CID 91356642
2-bromo-5-[(E)-3-diethoxyphosphorylprop-1-enyl]furan
CID 11056388
1-chloro-4-[(E)-3-methoxyprop-1-enyl]benzene
CID 14044887
1-chloro-4-[(4-chlorophenyl)-ethoxyphosphoryl]benzene
CID 23280250
1-chloro-4-[6-(4-chlorophenyl)hexa-1,5-dienyl]benzene
CID 141391243
1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine
CID 91261966
4-diethoxyphosphorylbut-2-en-1-amine
CID 54382896
4-diethoxyphosphorylbut-2-enylphosphonic acid
CID 141199964
1-chloro-4-[ethoxy(ethyl)phosphoryl]sulfanylbenzene
CID 3046596
1-chloro-4-(1-diethoxyphosphorylethenyl)benzene
CID 102104724
3-[(E)-3-diethoxyphosphorylprop-1-enyl]-5-methylcyclohex-2-en-1-one
CID 10755618

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene?
The IUPAC name of 1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene (CID 85401894) is 1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene.
What is the SMILES notation for 1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene?
The canonical SMILES for 1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene is CCOP(=O)(CC=Cc1ccc(Cl)cc1)OCC.
What is the InChIKey of 1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene?
The InChIKey is WGJJCRBYVMONRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClO3P/c1-3-16-18(15,17-4-2)11-5-6-12-7-9-13(14)10-8-12/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene?
1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene has a molecular weight of 288.71 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene is sourced from PubChem (CID 85401894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).