2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one

C24H28O3 — CID 3454833

IUPAC2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc(C(CC(=O)C(C)(C)C)C2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C24H28O3/c1-24(2,3)22(25)15-21(17-9-12-18(27-4)13-10-17)20-14-11-16-7-5-6-8-19(16)23(20)26/h5-10,12-13,20-21H,11,14-15H2,1-4H3
InChIKeyZZYKBSGXGACMPA-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.23
Rot. Bonds5

About 2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one

2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 3454833) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID3454833
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc(C(CC(=O)C(C)(C)C)C2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C24H28O3/c1-24(2,3)22(25)15-21(17-9-12-18(27-4)13-10-17)20-14-11-16-7-5-6-8-19(16)23(20)26/h5-10,12-13,20-21H,11,14-15H2,1-4H3
InChIKeyZZYKBSGXGACMPA-UHFFFAOYSA-N
XLogP5.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one (CID 3454833) is 2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one is COc1ccc(C(CC(=O)C(C)(C)C)C2CCc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is ZZYKBSGXGACMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3/c1-24(2,3)22(25)15-21(17-9-12-18(27-4)13-10-17)20-14-11-16-7-5-6-8-19(16)23(20)26/h5-10,12-13,20-21H,11,14-15H2,1-4H3.
What are the key properties of 2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one?
2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 364.49 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 3454833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).