2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione

C35H31O3P — CID 162416279

IUPAC2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione
SMILESCC(C)(C)C(=O)C(C(=O)c1ccc2ccccc2c1)c1ccccc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H31O3P/c1-35(2,3)34(37)32(33(36)27-23-22-25-14-10-11-15-26(25)24-27)30-20-12-13-21-31(30)39(38,28-16-6-4-7-17-28)29-18-8-5-9-19-29/h4-24,32H,1-3H3
InChIKeyJKKLTKSPZQEOHQ-UHFFFAOYSA-N
MW530.60 g/mol
LogP7.06
Rot. Bonds7

About 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione

2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione (PubChem CID 162416279) has the molecular formula C35H31O3P and a molecular weight of 530.60 g/mol. Its IUPAC name is 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione.

Molecular Properties

Compound Name2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione
PubChem CID162416279
Molecular FormulaC35H31O3P
Molecular Weight530.60 g/mol
Exact Mass530.20
IUPAC Name2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione
SMILESCC(C)(C)C(=O)C(C(=O)c1ccc2ccccc2c1)c1ccccc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H31O3P/c1-35(2,3)34(37)32(33(36)27-23-22-25-14-10-11-15-26(25)24-27)30-20-12-13-21-31(30)39(38,28-16-6-4-7-17-28)29-18-8-5-9-19-29/h4-24,32H,1-3H3
InChIKeyJKKLTKSPZQEOHQ-UHFFFAOYSA-N
XLogP7.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 57.06
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'}

Analyze 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione
CID 162416278
naphthalene-2-carboxylic acid
CID 175967775
(2S)-2-hydroxy-1-naphthalen-2-ylpropan-1-one
CID 10130388
2-methoxy-1-naphthalen-2-ylpropan-1-one
CID 79616176
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
(2R)-2-chloro-1-naphthalen-2-ylpropan-1-one
CID 93494503
(2R)-2-amino-1-naphthalen-2-ylpropan-1-one
CID 67852700
(2S)-1-naphthalen-2-yl-2-(propan-2-ylamino)propan-1-one
CID 781909
formaldehyde;naphthalene-2-carboxylic acid
CID 86738660
3-methyl-2-(methylaminomethyl)-1-naphthalen-2-ylbutan-1-one
CID 116923574
N-[4-(naphthalene-2-carbonylamino)phenyl]naphthalene-2-carboxamide
CID 5120135
ethane;naphthalene-2-carboxylic acid;propane
CID 143443534

Frequently Asked Questions

What is the IUPAC name of 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione?
The IUPAC name of 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione (CID 162416279) is 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione.
What is the SMILES notation for 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione?
The canonical SMILES for 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione is CC(C)(C)C(=O)C(C(=O)c1ccc2ccccc2c1)c1ccccc1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione?
The InChIKey is JKKLTKSPZQEOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31O3P/c1-35(2,3)34(37)32(33(36)27-23-22-25-14-10-11-15-26(25)24-27)30-20-12-13-21-31(30)39(38,28-16-6-4-7-17-28)29-18-8-5-9-19-29/h4-24,32H,1-3H3.
What are the key properties of 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione?
2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione has a molecular weight of 530.60 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione is sourced from PubChem (CID 162416279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).