(2E,6E)-2,6-bis[(2-phosphanyloxyphenyl)methylidene]cyclohexan-1-one

C20H20O3P2 — CID 118360662

IUPAC(2E,6E)-2,6-bis[(2-phosphanyloxyphenyl)methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccccc2OP)CCC/C1=C\c1ccccc1OP
InChIInChI=1S/C20H20O3P2/c21-20-16(12-14-6-1-3-10-18(14)22-24)8-5-9-17(20)13-15-7-2-4-11-19(15)23-25/h1-4,6-7,10-13H,5,8-9,24-25H2/b16-12+,17-13+
InChIKeyIPMPLLDAIQLFOO-UNZYHPAISA-N
MW370.32 g/mol
LogP5.24
Rot. Bonds4

About (2E,6E)-2,6-bis[(2-phosphanyloxyphenyl)methylidene]cyclohexan-1-one

(2E,6E)-2,6-bis[(2-phosphanyloxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 118360662) has the molecular formula C20H20O3P2 and a molecular weight of 370.32 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(2-phosphanyloxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(2-phosphanyloxyphenyl)methylidene]cyclohexan-1-one
PubChem CID118360662
Molecular FormulaC20H20O3P2
Molecular Weight370.32 g/mol
Exact Mass370.09
IUPAC Name(2E,6E)-2,6-bis[(2-phosphanyloxyphenyl)methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccccc2OP)CCC/C1=C\c1ccccc1OP
InChIInChI=1S/C20H20O3P2/c21-20-16(12-14-6-1-3-10-18(14)22-24)8-5-9-17(20)13-15-7-2-4-11-19(15)23-25/h1-4,6-7,10-13H,5,8-9,24-25H2/b16-12+,17-13+
InChIKeyIPMPLLDAIQLFOO-UNZYHPAISA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.32
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(2-phosphanyloxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(2-phosphanyloxyphenyl)methylidene]cyclohexan-1-one (CID 118360662) is (2E,6E)-2,6-bis[(2-phosphanyloxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(2-phosphanyloxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(2-phosphanyloxyphenyl)methylidene]cyclohexan-1-one is O=C1/C(=C/c2ccccc2OP)CCC/C1=C\c1ccccc1OP.
What is the InChIKey of (2E,6E)-2,6-bis[(2-phosphanyloxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is IPMPLLDAIQLFOO-UNZYHPAISA-N. The full InChI is InChI=1S/C20H20O3P2/c21-20-16(12-14-6-1-3-10-18(14)22-24)8-5-9-17(20)13-15-7-2-4-11-19(15)23-25/h1-4,6-7,10-13H,5,8-9,24-25H2/b16-12+,17-13+.
What are the key properties of (2E,6E)-2,6-bis[(2-phosphanyloxyphenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[(2-phosphanyloxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 370.32 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(2-phosphanyloxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 118360662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).