[1-chloro-3-(diethylamino)prop-1-en-2-yl] ethyl phenyl phosphate

C15H23ClNO4P — CID 23263017

IUPAC[1-chloro-3-(diethylamino)prop-1-en-2-yl] ethyl phenyl phosphate
SMILESCCOP(=O)(OC(=CCl)CN(CC)CC)Oc1ccccc1
InChIInChI=1S/C15H23ClNO4P/c1-4-17(5-2)13-15(12-16)21-22(18,19-6-3)20-14-10-8-7-9-11-14/h7-12H,4-6,13H2,1-3H3
InChIKeyIYGKVYPSHZZHRI-UHFFFAOYSA-N
MW347.78 g/mol
LogP4.65
Rot. Bonds10

About [1-chloro-3-(diethylamino)prop-1-en-2-yl] ethyl phenyl phosphate

[1-chloro-3-(diethylamino)prop-1-en-2-yl] ethyl phenyl phosphate (PubChem CID 23263017) has the molecular formula C15H23ClNO4P and a molecular weight of 347.78 g/mol. Its IUPAC name is [1-chloro-3-(diethylamino)prop-1-en-2-yl] ethyl phenyl phosphate.

Molecular Properties

Compound Name[1-chloro-3-(diethylamino)prop-1-en-2-yl] ethyl phenyl phosphate
PubChem CID23263017
Molecular FormulaC15H23ClNO4P
Molecular Weight347.78 g/mol
Exact Mass347.11
IUPAC Name[1-chloro-3-(diethylamino)prop-1-en-2-yl] ethyl phenyl phosphate
SMILESCCOP(=O)(OC(=CCl)CN(CC)CC)Oc1ccccc1
InChIInChI=1S/C15H23ClNO4P/c1-4-17(5-2)13-15(12-16)21-22(18,19-6-3)20-14-10-8-7-9-11-14/h7-12H,4-6,13H2,1-3H3
InChIKeyIYGKVYPSHZZHRI-UHFFFAOYSA-N
XLogP4.65
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-chloro-3-(diethylamino)prop-1-en-2-yl] ethyl phenyl phosphate?
The IUPAC name of [1-chloro-3-(diethylamino)prop-1-en-2-yl] ethyl phenyl phosphate (CID 23263017) is [1-chloro-3-(diethylamino)prop-1-en-2-yl] ethyl phenyl phosphate.
What is the SMILES notation for [1-chloro-3-(diethylamino)prop-1-en-2-yl] ethyl phenyl phosphate?
The canonical SMILES for [1-chloro-3-(diethylamino)prop-1-en-2-yl] ethyl phenyl phosphate is CCOP(=O)(OC(=CCl)CN(CC)CC)Oc1ccccc1.
What is the InChIKey of [1-chloro-3-(diethylamino)prop-1-en-2-yl] ethyl phenyl phosphate?
The InChIKey is IYGKVYPSHZZHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClNO4P/c1-4-17(5-2)13-15(12-16)21-22(18,19-6-3)20-14-10-8-7-9-11-14/h7-12H,4-6,13H2,1-3H3.
What are the key properties of [1-chloro-3-(diethylamino)prop-1-en-2-yl] ethyl phenyl phosphate?
[1-chloro-3-(diethylamino)prop-1-en-2-yl] ethyl phenyl phosphate has a molecular weight of 347.78 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-3-(diethylamino)prop-1-en-2-yl] ethyl phenyl phosphate is sourced from PubChem (CID 23263017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).