1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene

C16H20ClO3P — CID 118218011

IUPAC1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene
SMILESC=C(CCCC)OP(=O)(C#Cc1ccc(Cl)cc1)OCC
InChIInChI=1S/C16H20ClO3P/c1-4-6-7-14(3)20-21(18,19-5-2)13-12-15-8-10-16(17)11-9-15/h8-11H,3-7H2,1-2H3
InChIKeyCEPLRDPUNYQFRZ-UHFFFAOYSA-N
MW326.76 g/mol
LogP5.60
Rot. Bonds7

About 1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene

1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene (PubChem CID 118218011) has the molecular formula C16H20ClO3P and a molecular weight of 326.76 g/mol. Its IUPAC name is 1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene
PubChem CID118218011
Molecular FormulaC16H20ClO3P
Molecular Weight326.76 g/mol
Exact Mass326.08
IUPAC Name1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene
SMILESC=C(CCCC)OP(=O)(C#Cc1ccc(Cl)cc1)OCC
InChIInChI=1S/C16H20ClO3P/c1-4-6-7-14(3)20-21(18,19-5-2)13-12-15-8-10-16(17)11-9-15/h8-11H,3-7H2,1-2H3
InChIKeyCEPLRDPUNYQFRZ-UHFFFAOYSA-N
XLogP5.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.76
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene
CID 118218008
2-dibutoxyphosphorylethynylbenzene
CID 10541814
1-chloro-4-(1-diethoxyphosphorylethenyl)benzene
CID 102104724
butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 132916760
[ethoxy(oct-1-en-2-yloxy)phosphoryl]methylbenzene
CID 134932705
1-(2-diethoxyphosphorylethynyl)-3-methylbenzene
CID 102337418
1-chloro-4-[(4-chlorophenyl)-ethoxyphosphoryl]benzene
CID 23280250
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
3-(2-diethoxyphosphorylethynyl)pyridine
CID 11107433
(4-chlorophenyl) pentanoate
CID 532709
1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane
CID 118218015
1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;pentane
CID 143850476

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene?
The IUPAC name of 1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene (CID 118218011) is 1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene.
What is the SMILES notation for 1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene?
The canonical SMILES for 1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene is C=C(CCCC)OP(=O)(C#Cc1ccc(Cl)cc1)OCC.
What is the InChIKey of 1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene?
The InChIKey is CEPLRDPUNYQFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClO3P/c1-4-6-7-14(3)20-21(18,19-5-2)13-12-15-8-10-16(17)11-9-15/h8-11H,3-7H2,1-2H3.
What are the key properties of 1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene?
1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene has a molecular weight of 326.76 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene is sourced from PubChem (CID 118218011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).