5-ethyl-6-[[5-methyl-4-oxo-8-(3-propylphenyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione

C32H42O3 — CID 118082440

IUPAC5-ethyl-6-[[5-methyl-4-oxo-8-(3-propylphenyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione
SMILESCCCc1cccc(-c2ccc(C)c3c2CC(CC(CCC)C(CC)C(=O)CC(C)=O)CC3=O)c1
InChIInChI=1S/C32H42O3/c1-6-10-23-12-9-13-26(17-23)28-15-14-21(4)32-29(28)19-24(20-31(32)35)18-25(11-7-2)27(8-3)30(34)16-22(5)33/h9,12-15,17,24-25,27H,6-8,10-11,16,18-20H2,1-5H3
InChIKeyCIEHKZNUVDJWHF-UHFFFAOYSA-N
MW474.69 g/mol
LogP7.74
Rot. Bonds12

About 5-ethyl-6-[[5-methyl-4-oxo-8-(3-propylphenyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione

5-ethyl-6-[[5-methyl-4-oxo-8-(3-propylphenyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione (PubChem CID 118082440) has the molecular formula C32H42O3 and a molecular weight of 474.69 g/mol. Its IUPAC name is 5-ethyl-6-[[5-methyl-4-oxo-8-(3-propylphenyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione.

Molecular Properties

Compound Name5-ethyl-6-[[5-methyl-4-oxo-8-(3-propylphenyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione
PubChem CID118082440
Molecular FormulaC32H42O3
Molecular Weight474.69 g/mol
Exact Mass474.31
IUPAC Name5-ethyl-6-[[5-methyl-4-oxo-8-(3-propylphenyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione
SMILESCCCc1cccc(-c2ccc(C)c3c2CC(CC(CCC)C(CC)C(=O)CC(C)=O)CC3=O)c1
InChIInChI=1S/C32H42O3/c1-6-10-23-12-9-13-26(17-23)28-15-14-21(4)32-29(28)19-24(20-31(32)35)18-25(11-7-2)27(8-3)30(34)16-22(5)33/h9,12-15,17,24-25,27H,6-8,10-11,16,18-20H2,1-5H3
InChIKeyCIEHKZNUVDJWHF-UHFFFAOYSA-N
XLogP7.74
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[[5-methyl-4-oxo-8-(3-propylphenyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione?
The IUPAC name of 5-ethyl-6-[[5-methyl-4-oxo-8-(3-propylphenyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione (CID 118082440) is 5-ethyl-6-[[5-methyl-4-oxo-8-(3-propylphenyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione.
What is the SMILES notation for 5-ethyl-6-[[5-methyl-4-oxo-8-(3-propylphenyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione?
The canonical SMILES for 5-ethyl-6-[[5-methyl-4-oxo-8-(3-propylphenyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione is CCCc1cccc(-c2ccc(C)c3c2CC(CC(CCC)C(CC)C(=O)CC(C)=O)CC3=O)c1.
What is the InChIKey of 5-ethyl-6-[[5-methyl-4-oxo-8-(3-propylphenyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione?
The InChIKey is CIEHKZNUVDJWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O3/c1-6-10-23-12-9-13-26(17-23)28-15-14-21(4)32-29(28)19-24(20-31(32)35)18-25(11-7-2)27(8-3)30(34)16-22(5)33/h9,12-15,17,24-25,27H,6-8,10-11,16,18-20H2,1-5H3.
What are the key properties of 5-ethyl-6-[[5-methyl-4-oxo-8-(3-propylphenyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione?
5-ethyl-6-[[5-methyl-4-oxo-8-(3-propylphenyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione has a molecular weight of 474.69 g/mol, XLogP of 7.74, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[[5-methyl-4-oxo-8-(3-propylphenyl)-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione is sourced from PubChem (CID 118082440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).