[3-methyl-2-[4-(2-methyl-6-phosphanyloxyphenyl)buta-1,3-dienyl]phenoxy]phosphane

C18H20O2P2 — CID 91033370

IUPAC[3-methyl-2-[4-(2-methyl-6-phosphanyloxyphenyl)buta-1,3-dienyl]phenoxy]phosphane
SMILESCc1cccc(OP)c1C=CC=Cc1c(C)cccc1OP
InChIInChI=1S/C18H20O2P2/c1-13-7-5-11-17(19-21)15(13)9-3-4-10-16-14(2)8-6-12-18(16)20-22/h3-12H,21-22H2,1-2H3
InChIKeyPXPAWFQVLDLURY-UHFFFAOYSA-N
MW330.30 g/mol
LogP5.37
Rot. Bonds5

About [3-methyl-2-[4-(2-methyl-6-phosphanyloxyphenyl)buta-1,3-dienyl]phenoxy]phosphane

[3-methyl-2-[4-(2-methyl-6-phosphanyloxyphenyl)buta-1,3-dienyl]phenoxy]phosphane (PubChem CID 91033370) has the molecular formula C18H20O2P2 and a molecular weight of 330.30 g/mol. Its IUPAC name is [3-methyl-2-[4-(2-methyl-6-phosphanyloxyphenyl)buta-1,3-dienyl]phenoxy]phosphane.

Molecular Properties

Compound Name[3-methyl-2-[4-(2-methyl-6-phosphanyloxyphenyl)buta-1,3-dienyl]phenoxy]phosphane
PubChem CID91033370
Molecular FormulaC18H20O2P2
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name[3-methyl-2-[4-(2-methyl-6-phosphanyloxyphenyl)buta-1,3-dienyl]phenoxy]phosphane
SMILESCc1cccc(OP)c1C=CC=Cc1c(C)cccc1OP
InChIInChI=1S/C18H20O2P2/c1-13-7-5-11-17(19-21)15(13)9-3-4-10-16-14(2)8-6-12-18(16)20-22/h3-12H,21-22H2,1-2H3
InChIKeyPXPAWFQVLDLURY-UHFFFAOYSA-N
XLogP5.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.30
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-[4-(2-methyl-6-phosphanyloxyphenyl)buta-1,3-dienyl]phenoxy]phosphane?
The IUPAC name of [3-methyl-2-[4-(2-methyl-6-phosphanyloxyphenyl)buta-1,3-dienyl]phenoxy]phosphane (CID 91033370) is [3-methyl-2-[4-(2-methyl-6-phosphanyloxyphenyl)buta-1,3-dienyl]phenoxy]phosphane.
What is the SMILES notation for [3-methyl-2-[4-(2-methyl-6-phosphanyloxyphenyl)buta-1,3-dienyl]phenoxy]phosphane?
The canonical SMILES for [3-methyl-2-[4-(2-methyl-6-phosphanyloxyphenyl)buta-1,3-dienyl]phenoxy]phosphane is Cc1cccc(OP)c1C=CC=Cc1c(C)cccc1OP.
What is the InChIKey of [3-methyl-2-[4-(2-methyl-6-phosphanyloxyphenyl)buta-1,3-dienyl]phenoxy]phosphane?
The InChIKey is PXPAWFQVLDLURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2P2/c1-13-7-5-11-17(19-21)15(13)9-3-4-10-16-14(2)8-6-12-18(16)20-22/h3-12H,21-22H2,1-2H3.
What are the key properties of [3-methyl-2-[4-(2-methyl-6-phosphanyloxyphenyl)buta-1,3-dienyl]phenoxy]phosphane?
[3-methyl-2-[4-(2-methyl-6-phosphanyloxyphenyl)buta-1,3-dienyl]phenoxy]phosphane has a molecular weight of 330.30 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-[4-(2-methyl-6-phosphanyloxyphenyl)buta-1,3-dienyl]phenoxy]phosphane is sourced from PubChem (CID 91033370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).