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

C42H60O4 — CID 162022356

IUPAC5-ethyl-6-[[5-methyl-4-oxo-8-[4-[(4-propanoylcyclohexyl)methyl]phenyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane
SMILESCCC.CCCC(CC1CC(=O)c2c(C)ccc(-c3ccc(CC4CCC(C(=O)CC)CC4)cc3)c2C1)C(CC)C(=O)CC(C)=O
InChIInChI=1S/C39H52O4.C3H8/c1-6-9-32(33(7-2)37(42)20-26(5)40)22-29-23-35-34(19-10-25(4)39(35)38(43)24-29)30-15-11-27(12-16-30)21-28-13-17-31(18-14-28)36(41)8-3;1-3-2/h10-12,15-16,19,28-29,31-33H,6-9,13-14,17-18,20-24H2,1-5H3;3H2,1-2H3
InChIKeyYUXHPLBCMSPGPP-UHFFFAOYSA-N
MW628.94 g/mol
LogP10.53
Rot. Bonds14

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

5-ethyl-6-[[5-methyl-4-oxo-8-[4-[(4-propanoylcyclohexyl)methyl]phenyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane (PubChem CID 162022356) has the molecular formula C42H60O4 and a molecular weight of 628.94 g/mol. Its IUPAC name is 5-ethyl-6-[[5-methyl-4-oxo-8-[4-[(4-propanoylcyclohexyl)methyl]phenyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane.

Molecular Properties

Compound Name5-ethyl-6-[[5-methyl-4-oxo-8-[4-[(4-propanoylcyclohexyl)methyl]phenyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane
PubChem CID162022356
Molecular FormulaC42H60O4
Molecular Weight628.94 g/mol
Exact Mass628.45
IUPAC Name5-ethyl-6-[[5-methyl-4-oxo-8-[4-[(4-propanoylcyclohexyl)methyl]phenyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane
SMILESCCC.CCCC(CC1CC(=O)c2c(C)ccc(-c3ccc(CC4CCC(C(=O)CC)CC4)cc3)c2C1)C(CC)C(=O)CC(C)=O
InChIInChI=1S/C39H52O4.C3H8/c1-6-9-32(33(7-2)37(42)20-26(5)40)22-29-23-35-34(19-10-25(4)39(35)38(43)24-29)30-15-11-27(12-16-30)21-28-13-17-31(18-14-28)36(41)8-3;1-3-2/h10-12,15-16,19,28-29,31-33H,6-9,13-14,17-18,20-24H2,1-5H3;3H2,1-2H3
InChIKeyYUXHPLBCMSPGPP-UHFFFAOYSA-N
XLogP10.53
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.94
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[(4-propanoylcyclohexyl)methyl]phenyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane?
The IUPAC name of 5-ethyl-6-[[5-methyl-4-oxo-8-[4-[(4-propanoylcyclohexyl)methyl]phenyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane (CID 162022356) is 5-ethyl-6-[[5-methyl-4-oxo-8-[4-[(4-propanoylcyclohexyl)methyl]phenyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane.
What is the SMILES notation for 5-ethyl-6-[[5-methyl-4-oxo-8-[4-[(4-propanoylcyclohexyl)methyl]phenyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane?
The canonical SMILES for 5-ethyl-6-[[5-methyl-4-oxo-8-[4-[(4-propanoylcyclohexyl)methyl]phenyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane is CCC.CCCC(CC1CC(=O)c2c(C)ccc(-c3ccc(CC4CCC(C(=O)CC)CC4)cc3)c2C1)C(CC)C(=O)CC(C)=O.
What is the InChIKey of 5-ethyl-6-[[5-methyl-4-oxo-8-[4-[(4-propanoylcyclohexyl)methyl]phenyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane?
The InChIKey is YUXHPLBCMSPGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O4.C3H8/c1-6-9-32(33(7-2)37(42)20-26(5)40)22-29-23-35-34(19-10-25(4)39(35)38(43)24-29)30-15-11-27(12-16-30)21-28-13-17-31(18-14-28)36(41)8-3;1-3-2/h10-12,15-16,19,28-29,31-33H,6-9,13-14,17-18,20-24H2,1-5H3;3H2,1-2H3.
What are the key properties of 5-ethyl-6-[[5-methyl-4-oxo-8-[4-[(4-propanoylcyclohexyl)methyl]phenyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane?
5-ethyl-6-[[5-methyl-4-oxo-8-[4-[(4-propanoylcyclohexyl)methyl]phenyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane has a molecular weight of 628.94 g/mol, XLogP of 10.53, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[[5-methyl-4-oxo-8-[4-[(4-propanoylcyclohexyl)methyl]phenyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane is sourced from PubChem (CID 162022356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).