[4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate

C25H28O3 — CID 144517003

IUPAC[4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate
SMILESCC(=O)OC1(C2CCc3ccccc3C2=O)CCC(c2ccc(C)cc2)CC1
InChIInChI=1S/C25H28O3/c1-17-7-9-19(10-8-17)20-13-15-25(16-14-20,28-18(2)26)23-12-11-21-5-3-4-6-22(21)24(23)27/h3-10,20,23H,11-16H2,1-2H3
InChIKeyXQRWPZCLAGXADC-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.40
Rot. Bonds3

About [4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate

[4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate (PubChem CID 144517003) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is [4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate.

Molecular Properties

Compound Name[4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate
PubChem CID144517003
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name[4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate
SMILESCC(=O)OC1(C2CCc3ccccc3C2=O)CCC(c2ccc(C)cc2)CC1
InChIInChI=1S/C25H28O3/c1-17-7-9-19(10-8-17)20-13-15-25(16-14-20,28-18(2)26)23-12-11-21-5-3-4-6-22(21)24(23)27/h3-10,20,23H,11-16H2,1-2H3
InChIKeyXQRWPZCLAGXADC-UHFFFAOYSA-N
XLogP5.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-hydroxy-1-methyl-3-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]indol-2-one
CID 723557
15-hydroxy-15-methoxy-12-methyltricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraen-2-one
CID 101070843
(3R)-2-hydroxy-3-[4-(4-methylphenyl)cyclohexyl]-2,3-dihydronaphthalene-1,4-dione
CID 70911528
1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one
CID 17077719
(3R)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]indol-2-one
CID 7394145
2-(propan-2-ylamino)-3,4-dihydro-2H-naphthalen-1-one
CID 84620035
(2S)-2-[(S)-cyclopropyl-(4-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 11761708
2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 18926661
1-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164679911
2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one
CID 62111490
2-(2-chloro-2,2-difluoroacetyl)-3,4-dihydro-2H-naphthalen-1-one
CID 121009300
2,3-dihydro-1H-indene-1-carboxylic acid;3-(4-methylphenyl)-1-oxa-8-azaspiro[4.5]decane
CID 142283410

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate?
The IUPAC name of [4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate (CID 144517003) is [4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate.
What is the SMILES notation for [4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate?
The canonical SMILES for [4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate is CC(=O)OC1(C2CCc3ccccc3C2=O)CCC(c2ccc(C)cc2)CC1.
What is the InChIKey of [4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate?
The InChIKey is XQRWPZCLAGXADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3/c1-17-7-9-19(10-8-17)20-13-15-25(16-14-20,28-18(2)26)23-12-11-21-5-3-4-6-22(21)24(23)27/h3-10,20,23H,11-16H2,1-2H3.
What are the key properties of [4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate?
[4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate has a molecular weight of 376.50 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate is sourced from PubChem (CID 144517003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).