1-diphenylphosphoryl-3-octylurea

C21H29N2O2P — CID 71405519

IUPAC1-diphenylphosphoryl-3-octylurea
SMILESCCCCCCCCNC(=O)NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H29N2O2P/c1-2-3-4-5-6-13-18-22-21(24)23-26(25,19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3,(H2,22,23,24,25)
InChIKeyPFBCBQVJEAEOFP-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.58
Rot. Bonds10

About 1-diphenylphosphoryl-3-octylurea

1-diphenylphosphoryl-3-octylurea (PubChem CID 71405519) has the molecular formula C21H29N2O2P and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-diphenylphosphoryl-3-octylurea.

Molecular Properties

Compound Name1-diphenylphosphoryl-3-octylurea
PubChem CID71405519
Molecular FormulaC21H29N2O2P
Molecular Weight372.45 g/mol
Exact Mass372.20
IUPAC Name1-diphenylphosphoryl-3-octylurea
SMILESCCCCCCCCNC(=O)NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H29N2O2P/c1-2-3-4-5-6-13-18-22-21(24)23-26(25,19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3,(H2,22,23,24,25)
InChIKeyPFBCBQVJEAEOFP-UHFFFAOYSA-N
XLogP4.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-diphenylphosphoryl-3-octylurea?
The IUPAC name of 1-diphenylphosphoryl-3-octylurea (CID 71405519) is 1-diphenylphosphoryl-3-octylurea.
What is the SMILES notation for 1-diphenylphosphoryl-3-octylurea?
The canonical SMILES for 1-diphenylphosphoryl-3-octylurea is CCCCCCCCNC(=O)NP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-diphenylphosphoryl-3-octylurea?
The InChIKey is PFBCBQVJEAEOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N2O2P/c1-2-3-4-5-6-13-18-22-21(24)23-26(25,19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3,(H2,22,23,24,25).
What are the key properties of 1-diphenylphosphoryl-3-octylurea?
1-diphenylphosphoryl-3-octylurea has a molecular weight of 372.45 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diphenylphosphoryl-3-octylurea is sourced from PubChem (CID 71405519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).