1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one

C28H34O5S — CID 118406236

IUPAC1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one
SMILESCCOCCSC(C(=O)c1ccc(Oc2ccc3cc(OC)c(OC)cc3c2)cc1)C(C)(C)C
InChIInChI=1S/C28H34O5S/c1-7-32-14-15-34-27(28(2,3)4)26(29)19-8-11-22(12-9-19)33-23-13-10-20-17-24(30-5)25(31-6)18-21(20)16-23/h8-13,16-18,27H,7,14-15H2,1-6H3
InChIKeyFKWUDWZDMUHWHZ-UHFFFAOYSA-N
MW482.64 g/mol
LogP7.02
Rot. Bonds11

About 1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one

1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one (PubChem CID 118406236) has the molecular formula C28H34O5S and a molecular weight of 482.64 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one
PubChem CID118406236
Molecular FormulaC28H34O5S
Molecular Weight482.64 g/mol
Exact Mass482.21
IUPAC Name1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one
SMILESCCOCCSC(C(=O)c1ccc(Oc2ccc3cc(OC)c(OC)cc3c2)cc1)C(C)(C)C
InChIInChI=1S/C28H34O5S/c1-7-32-14-15-34-27(28(2,3)4)26(29)19-8-11-22(12-9-19)33-23-13-10-20-17-24(30-5)25(31-6)18-21(20)16-23/h8-13,16-18,27H,7,14-15H2,1-6H3
InChIKeyFKWUDWZDMUHWHZ-UHFFFAOYSA-N
XLogP7.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one 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-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one
CID 118406558
2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one
CID 118406364
1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one
CID 118406582
4-(3-ethoxypropoxy)-3-methoxybenzoic acid
CID 65175954
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)propan-1-one
CID 82100764
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
5-(4-carboxyphenoxy)-2-methoxybenzoic acid
CID 162997010
[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium
CID 140692066
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one (CID 118406236) is 1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one is CCOCCSC(C(=O)c1ccc(Oc2ccc3cc(OC)c(OC)cc3c2)cc1)C(C)(C)C.
What is the InChIKey of 1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one?
The InChIKey is FKWUDWZDMUHWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O5S/c1-7-32-14-15-34-27(28(2,3)4)26(29)19-8-11-22(12-9-19)33-23-13-10-20-17-24(30-5)25(31-6)18-21(20)16-23/h8-13,16-18,27H,7,14-15H2,1-6H3.
What are the key properties of 1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one?
1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one has a molecular weight of 482.64 g/mol, XLogP of 7.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 118406236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).