1-chloro-4-(dibutoxyphosphorylmethyl)benzene

C15H24ClO3P — CID 3057417

IUPAC1-chloro-4-(dibutoxyphosphorylmethyl)benzene
SMILESCCCCOP(=O)(Cc1ccc(Cl)cc1)OCCCC
InChIInChI=1S/C15H24ClO3P/c1-3-5-11-18-20(17,19-12-6-4-2)13-14-7-9-15(16)10-8-14/h7-10H,3-6,11-13H2,1-2H3
InChIKeyGEEXYGODURNKJW-UHFFFAOYSA-N
MW318.78 g/mol
LogP5.67
Rot. Bonds10

About 1-chloro-4-(dibutoxyphosphorylmethyl)benzene

1-chloro-4-(dibutoxyphosphorylmethyl)benzene (PubChem CID 3057417) has the molecular formula C15H24ClO3P and a molecular weight of 318.78 g/mol. Its IUPAC name is 1-chloro-4-(dibutoxyphosphorylmethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(dibutoxyphosphorylmethyl)benzene
PubChem CID3057417
Molecular FormulaC15H24ClO3P
Molecular Weight318.78 g/mol
Exact Mass318.12
IUPAC Name1-chloro-4-(dibutoxyphosphorylmethyl)benzene
SMILESCCCCOP(=O)(Cc1ccc(Cl)cc1)OCCCC
InChIInChI=1S/C15H24ClO3P/c1-3-5-11-18-20(17,19-12-6-4-2)13-14-7-9-15(16)10-8-14/h7-10H,3-6,11-13H2,1-2H3
InChIKeyGEEXYGODURNKJW-UHFFFAOYSA-N
XLogP5.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.78
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(dibutoxyphosphorylmethyl)benzene?
The IUPAC name of 1-chloro-4-(dibutoxyphosphorylmethyl)benzene (CID 3057417) is 1-chloro-4-(dibutoxyphosphorylmethyl)benzene.
What is the SMILES notation for 1-chloro-4-(dibutoxyphosphorylmethyl)benzene?
The canonical SMILES for 1-chloro-4-(dibutoxyphosphorylmethyl)benzene is CCCCOP(=O)(Cc1ccc(Cl)cc1)OCCCC.
What is the InChIKey of 1-chloro-4-(dibutoxyphosphorylmethyl)benzene?
The InChIKey is GEEXYGODURNKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClO3P/c1-3-5-11-18-20(17,19-12-6-4-2)13-14-7-9-15(16)10-8-14/h7-10H,3-6,11-13H2,1-2H3.
What are the key properties of 1-chloro-4-(dibutoxyphosphorylmethyl)benzene?
1-chloro-4-(dibutoxyphosphorylmethyl)benzene has a molecular weight of 318.78 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(dibutoxyphosphorylmethyl)benzene is sourced from PubChem (CID 3057417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).