2-(2-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one

C31H34O4S — CID 118406558

IUPAC2-(2-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one
SMILESCCOCCSC(C(=O)c1ccc(Oc2ccc3cc(OC)ccc3c2)c2ccccc12)C(C)(C)C
InChIInChI=1S/C31H34O4S/c1-6-34-17-18-36-30(31(2,3)4)29(32)27-15-16-28(26-10-8-7-9-25(26)27)35-24-14-12-21-19-23(33-5)13-11-22(21)20-24/h7-16,19-20,30H,6,17-18H2,1-5H3
InChIKeyKZUXTDNNAPKURO-UHFFFAOYSA-N
MW502.68 g/mol
LogP8.16
Rot. Bonds10

About 2-(2-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one

2-(2-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 118406558) has the molecular formula C31H34O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is 2-(2-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name2-(2-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one
PubChem CID118406558
Molecular FormulaC31H34O4S
Molecular Weight502.68 g/mol
Exact Mass502.22
IUPAC Name2-(2-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one
SMILESCCOCCSC(C(=O)c1ccc(Oc2ccc3cc(OC)ccc3c2)c2ccccc12)C(C)(C)C
InChIInChI=1S/C31H34O4S/c1-6-34-17-18-36-30(31(2,3)4)29(32)27-15-16-28(26-10-8-7-9-25(26)27)35-24-14-12-21-19-23(33-5)13-11-22(21)20-24/h7-16,19-20,30H,6,17-18H2,1-5H3
InChIKeyKZUXTDNNAPKURO-UHFFFAOYSA-N
XLogP8.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one
CID 118406236
N-[2-[1-(4-methoxynaphthalen-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-propylacetamide
CID 144677264
1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 140692075
1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one
CID 118406582
5-(6-carboxynaphthalen-2-yl)oxynaphthalene-1-carboxylic acid
CID 157171420
4-methoxy-2-(2-naphthalen-2-yloxyethoxy)benzoic acid
CID 22687818
(2,7-dimethoxynaphthalen-1-yl)-naphthalen-1-ylmethanone
CID 139085652
(2,5-dimethoxyphenyl)-naphthalen-1-ylmethanone
CID 146006285
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzoic acid
CID 81309619
4-naphthalen-1-yloxyphthalic acid
CID 174697498
2-bromo-4-naphthalen-1-yloxybenzoic acid
CID 107282441
1-methoxy-4-[4-(4-methylphenyl)sulfonylphenoxy]naphthalene;2-methoxy-6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158339825

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 2-(2-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one (CID 118406558) is 2-(2-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 2-(2-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 2-(2-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one is CCOCCSC(C(=O)c1ccc(Oc2ccc3cc(OC)ccc3c2)c2ccccc12)C(C)(C)C.
What is the InChIKey of 2-(2-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is KZUXTDNNAPKURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O4S/c1-6-34-17-18-36-30(31(2,3)4)29(32)27-15-16-28(26-10-8-7-9-25(26)27)35-24-14-12-21-19-23(33-5)13-11-22(21)20-24/h7-16,19-20,30H,6,17-18H2,1-5H3.
What are the key properties of 2-(2-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one?
2-(2-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 502.68 g/mol, XLogP of 8.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 118406558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).