2-[2-bis(3-methylphenyl)phosphoryl-4-methylphenyl]-4,4-dimethyl-1-phenylpentane-1,3-dione

C34H35O3P — CID 162416516

IUPAC2-[2-bis(3-methylphenyl)phosphoryl-4-methylphenyl]-4,4-dimethyl-1-phenylpentane-1,3-dione
SMILESCc1cccc(P(=O)(c2cccc(C)c2)c2cc(C)ccc2C(C(=O)c2ccccc2)C(=O)C(C)(C)C)c1
InChIInChI=1S/C34H35O3P/c1-23-12-10-16-27(20-23)38(37,28-17-11-13-24(2)21-28)30-22-25(3)18-19-29(30)31(33(36)34(4,5)6)32(35)26-14-8-7-9-15-26/h7-22,31H,1-6H3
InChIKeyLCMOECCPNZAOFV-UHFFFAOYSA-N
MW522.63 g/mol
LogP6.83
Rot. Bonds7

About 2-[2-bis(3-methylphenyl)phosphoryl-4-methylphenyl]-4,4-dimethyl-1-phenylpentane-1,3-dione

2-[2-bis(3-methylphenyl)phosphoryl-4-methylphenyl]-4,4-dimethyl-1-phenylpentane-1,3-dione (PubChem CID 162416516) has the molecular formula C34H35O3P and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[2-bis(3-methylphenyl)phosphoryl-4-methylphenyl]-4,4-dimethyl-1-phenylpentane-1,3-dione.

Molecular Properties

Compound Name2-[2-bis(3-methylphenyl)phosphoryl-4-methylphenyl]-4,4-dimethyl-1-phenylpentane-1,3-dione
PubChem CID162416516
Molecular FormulaC34H35O3P
Molecular Weight522.63 g/mol
Exact Mass522.23
IUPAC Name2-[2-bis(3-methylphenyl)phosphoryl-4-methylphenyl]-4,4-dimethyl-1-phenylpentane-1,3-dione
SMILESCc1cccc(P(=O)(c2cccc(C)c2)c2cc(C)ccc2C(C(=O)c2ccccc2)C(=O)C(C)(C)C)c1
InChIInChI=1S/C34H35O3P/c1-23-12-10-16-27(20-23)38(37,28-17-11-13-24(2)21-28)30-22-25(3)18-19-29(30)31(33(36)34(4,5)6)32(35)26-14-8-7-9-15-26/h7-22,31H,1-6H3
InChIKeyLCMOECCPNZAOFV-UHFFFAOYSA-N
XLogP6.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione
CID 162416278
diphenylphosphoryl-(3-methylphenyl)methanone
CID 57182272
N-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide
CID 102411791
[1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid
CID 66796244
3-methylbenzoic acid
CID 7418
2-(diphenylphosphorylamino)-2-(4-methylphenyl)-1-phenylethanone
CID 101360122
N-[(2R)-1-hydroxy-1,1-bis(4-methylphenyl)-3-oxo-3-phenylpropan-2-yl]-4-methylbenzamide
CID 11317217
2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
1-(3-methylphenyl)-2-phenylpropan-1-one
CID 13096072
(5-methyl-2-propan-2-ylphenyl)-phenylmethanone
CID 617254
[1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate
CID 71400570
3-methyl-N-[4-[(2-phenylacetyl)amino]phenyl]benzamide
CID 5343922

Frequently Asked Questions

What is the IUPAC name of 2-[2-bis(3-methylphenyl)phosphoryl-4-methylphenyl]-4,4-dimethyl-1-phenylpentane-1,3-dione?
The IUPAC name of 2-[2-bis(3-methylphenyl)phosphoryl-4-methylphenyl]-4,4-dimethyl-1-phenylpentane-1,3-dione (CID 162416516) is 2-[2-bis(3-methylphenyl)phosphoryl-4-methylphenyl]-4,4-dimethyl-1-phenylpentane-1,3-dione.
What is the SMILES notation for 2-[2-bis(3-methylphenyl)phosphoryl-4-methylphenyl]-4,4-dimethyl-1-phenylpentane-1,3-dione?
The canonical SMILES for 2-[2-bis(3-methylphenyl)phosphoryl-4-methylphenyl]-4,4-dimethyl-1-phenylpentane-1,3-dione is Cc1cccc(P(=O)(c2cccc(C)c2)c2cc(C)ccc2C(C(=O)c2ccccc2)C(=O)C(C)(C)C)c1.
What is the InChIKey of 2-[2-bis(3-methylphenyl)phosphoryl-4-methylphenyl]-4,4-dimethyl-1-phenylpentane-1,3-dione?
The InChIKey is LCMOECCPNZAOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35O3P/c1-23-12-10-16-27(20-23)38(37,28-17-11-13-24(2)21-28)30-22-25(3)18-19-29(30)31(33(36)34(4,5)6)32(35)26-14-8-7-9-15-26/h7-22,31H,1-6H3.
What are the key properties of 2-[2-bis(3-methylphenyl)phosphoryl-4-methylphenyl]-4,4-dimethyl-1-phenylpentane-1,3-dione?
2-[2-bis(3-methylphenyl)phosphoryl-4-methylphenyl]-4,4-dimethyl-1-phenylpentane-1,3-dione has a molecular weight of 522.63 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bis(3-methylphenyl)phosphoryl-4-methylphenyl]-4,4-dimethyl-1-phenylpentane-1,3-dione is sourced from PubChem (CID 162416516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).