4-chloro-2-diethoxyphosphoryl-1-[(E)-2-phenylethenyl]benzene

C18H20ClO3P — CID 71745401

IUPAC4-chloro-2-diethoxyphosphoryl-1-[(E)-2-phenylethenyl]benzene
SMILESCCOP(=O)(OCC)c1cc(Cl)ccc1/C=C/c1ccccc1
InChIInChI=1S/C18H20ClO3P/c1-3-21-23(20,22-4-2)18-14-17(19)13-12-16(18)11-10-15-8-6-5-7-9-15/h5-14H,3-4H2,1-2H3/b11-10+
InChIKeyZUGHXLVIAPIIKH-ZHACJKMWSA-N
MW350.78 g/mol
LogP5.40
Rot. Bonds7

About 4-chloro-2-diethoxyphosphoryl-1-[(E)-2-phenylethenyl]benzene

4-chloro-2-diethoxyphosphoryl-1-[(E)-2-phenylethenyl]benzene (PubChem CID 71745401) has the molecular formula C18H20ClO3P and a molecular weight of 350.78 g/mol. Its IUPAC name is 4-chloro-2-diethoxyphosphoryl-1-[(E)-2-phenylethenyl]benzene.

Molecular Properties

Compound Name4-chloro-2-diethoxyphosphoryl-1-[(E)-2-phenylethenyl]benzene
PubChem CID71745401
Molecular FormulaC18H20ClO3P
Molecular Weight350.78 g/mol
Exact Mass350.08
IUPAC Name4-chloro-2-diethoxyphosphoryl-1-[(E)-2-phenylethenyl]benzene
SMILESCCOP(=O)(OCC)c1cc(Cl)ccc1/C=C/c1ccccc1
InChIInChI=1S/C18H20ClO3P/c1-3-21-23(20,22-4-2)18-14-17(19)13-12-16(18)11-10-15-8-6-5-7-9-15/h5-14H,3-4H2,1-2H3/b11-10+
InChIKeyZUGHXLVIAPIIKH-ZHACJKMWSA-N
XLogP5.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.78
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 4-chlorobenzylphosphonate
CID 99240
1,2-Dichloro-4-(dibutoxyphosphorylmethyl)benzene
CID 99255
alpha-Toluenephosphonic acid, 3,4-dichloro-, diethyl ester
CID 116026
R-3828
CID 3035288
Phosphonic acid, (p-chlorobenzyl)-, dibutyl ester
CID 3057417
Phosphonic acid, [(2,6-dichlorophenyl)methyl]-, diethyl ester
CID 2795329
7-Chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
CID 12119561
3-Butyl-4,7-dichloro-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
CID 25140556
4,7-Dichloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
CID 46888875
3-Butyl-7-chloro-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
CID 46888876
diethyl (E)-(4-chlorostyryl)phosphonate
CID 11778123
(2-Chloro-5-methylphenyl)phosphonic acid
CID 279157

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-diethoxyphosphoryl-1-[(E)-2-phenylethenyl]benzene?
The IUPAC name of 4-chloro-2-diethoxyphosphoryl-1-[(E)-2-phenylethenyl]benzene (CID 71745401) is 4-chloro-2-diethoxyphosphoryl-1-[(E)-2-phenylethenyl]benzene.
What is the SMILES notation for 4-chloro-2-diethoxyphosphoryl-1-[(E)-2-phenylethenyl]benzene?
The canonical SMILES for 4-chloro-2-diethoxyphosphoryl-1-[(E)-2-phenylethenyl]benzene is CCOP(=O)(OCC)c1cc(Cl)ccc1/C=C/c1ccccc1.
What is the InChIKey of 4-chloro-2-diethoxyphosphoryl-1-[(E)-2-phenylethenyl]benzene?
The InChIKey is ZUGHXLVIAPIIKH-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H20ClO3P/c1-3-21-23(20,22-4-2)18-14-17(19)13-12-16(18)11-10-15-8-6-5-7-9-15/h5-14H,3-4H2,1-2H3/b11-10+.
What are the key properties of 4-chloro-2-diethoxyphosphoryl-1-[(E)-2-phenylethenyl]benzene?
4-chloro-2-diethoxyphosphoryl-1-[(E)-2-phenylethenyl]benzene has a molecular weight of 350.78 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-diethoxyphosphoryl-1-[(E)-2-phenylethenyl]benzene is sourced from PubChem (CID 71745401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).