[4-(5-methyl-1-pentyl-3H-2-benzofuran-1-yl)phenyl]phosphane

C20H25OP — CID 71039609

IUPAC[4-(5-methyl-1-pentyl-3H-2-benzofuran-1-yl)phenyl]phosphane
SMILESCCCCCC1(c2ccc(P)cc2)OCc2cc(C)ccc21
InChIInChI=1S/C20H25OP/c1-3-4-5-12-20(17-7-9-18(22)10-8-17)19-11-6-15(2)13-16(19)14-21-20/h6-11,13H,3-5,12,14,22H2,1-2H3
InChIKeyKJUUXEQODKZZSC-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.85
Rot. Bonds5

About [4-(5-methyl-1-pentyl-3H-2-benzofuran-1-yl)phenyl]phosphane

[4-(5-methyl-1-pentyl-3H-2-benzofuran-1-yl)phenyl]phosphane (PubChem CID 71039609) has the molecular formula C20H25OP and a molecular weight of 312.39 g/mol. Its IUPAC name is [4-(5-methyl-1-pentyl-3H-2-benzofuran-1-yl)phenyl]phosphane.

Molecular Properties

Compound Name[4-(5-methyl-1-pentyl-3H-2-benzofuran-1-yl)phenyl]phosphane
PubChem CID71039609
Molecular FormulaC20H25OP
Molecular Weight312.39 g/mol
Exact Mass312.16
IUPAC Name[4-(5-methyl-1-pentyl-3H-2-benzofuran-1-yl)phenyl]phosphane
SMILESCCCCCC1(c2ccc(P)cc2)OCc2cc(C)ccc21
InChIInChI=1S/C20H25OP/c1-3-4-5-12-20(17-7-9-18(22)10-8-17)19-11-6-15(2)13-16(19)14-21-20/h6-11,13H,3-5,12,14,22H2,1-2H3
InChIKeyKJUUXEQODKZZSC-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [4-(5-methyl-1-pentyl-3H-2-benzofuran-1-yl)phenyl]phosphane?
The IUPAC name of [4-(5-methyl-1-pentyl-3H-2-benzofuran-1-yl)phenyl]phosphane (CID 71039609) is [4-(5-methyl-1-pentyl-3H-2-benzofuran-1-yl)phenyl]phosphane.
What is the SMILES notation for [4-(5-methyl-1-pentyl-3H-2-benzofuran-1-yl)phenyl]phosphane?
The canonical SMILES for [4-(5-methyl-1-pentyl-3H-2-benzofuran-1-yl)phenyl]phosphane is CCCCCC1(c2ccc(P)cc2)OCc2cc(C)ccc21.
What is the InChIKey of [4-(5-methyl-1-pentyl-3H-2-benzofuran-1-yl)phenyl]phosphane?
The InChIKey is KJUUXEQODKZZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25OP/c1-3-4-5-12-20(17-7-9-18(22)10-8-17)19-11-6-15(2)13-16(19)14-21-20/h6-11,13H,3-5,12,14,22H2,1-2H3.
What are the key properties of [4-(5-methyl-1-pentyl-3H-2-benzofuran-1-yl)phenyl]phosphane?
[4-(5-methyl-1-pentyl-3H-2-benzofuran-1-yl)phenyl]phosphane has a molecular weight of 312.39 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-1-pentyl-3H-2-benzofuran-1-yl)phenyl]phosphane is sourced from PubChem (CID 71039609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).