1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene

C36H39O2P — CID 10907591

IUPAC1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene
SMILESCCCCC#Cc1c(CCCC)cc(CP(=O)(c2ccccc2)c2ccccc2)cc1-c1ccc(OC)cc1
InChIInChI=1S/C36H39O2P/c1-4-6-8-15-21-35-31(16-7-5-2)26-29(27-36(35)30-22-24-32(38-3)25-23-30)28-39(37,33-17-11-9-12-18-33)34-19-13-10-14-20-34/h9-14,17-20,22-27H,4-8,16,28H2,1-3H3
InChIKeyQXQMOTYTXZNVBJ-UHFFFAOYSA-N
MW534.68 g/mol
LogP8.76
Rot. Bonds11

About 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene

1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene (PubChem CID 10907591) has the molecular formula C36H39O2P and a molecular weight of 534.68 g/mol. Its IUPAC name is 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene.

Molecular Properties

Compound Name1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene
PubChem CID10907591
Molecular FormulaC36H39O2P
Molecular Weight534.68 g/mol
Exact Mass534.27
IUPAC Name1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene
SMILESCCCCC#Cc1c(CCCC)cc(CP(=O)(c2ccccc2)c2ccccc2)cc1-c1ccc(OC)cc1
InChIInChI=1S/C36H39O2P/c1-4-6-8-15-21-35-31(16-7-5-2)26-29(27-36(35)30-22-24-32(38-3)25-23-30)28-39(37,33-17-11-9-12-18-33)34-19-13-10-14-20-34/h9-14,17-20,22-27H,4-8,16,28H2,1-3H3
InChIKeyQXQMOTYTXZNVBJ-UHFFFAOYSA-N
XLogP8.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene?
The IUPAC name of 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene (CID 10907591) is 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene.
What is the SMILES notation for 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene?
The canonical SMILES for 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene is CCCCC#Cc1c(CCCC)cc(CP(=O)(c2ccccc2)c2ccccc2)cc1-c1ccc(OC)cc1.
What is the InChIKey of 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene?
The InChIKey is QXQMOTYTXZNVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39O2P/c1-4-6-8-15-21-35-31(16-7-5-2)26-29(27-36(35)30-22-24-32(38-3)25-23-30)28-39(37,33-17-11-9-12-18-33)34-19-13-10-14-20-34/h9-14,17-20,22-27H,4-8,16,28H2,1-3H3.
What are the key properties of 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene?
1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene has a molecular weight of 534.68 g/mol, XLogP of 8.76, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene is sourced from PubChem (CID 10907591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).