2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one

C33H38O4S — CID 118406560

IUPAC2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one
SMILESCCCOc1ccc2cc(Oc3ccc(C(=O)C(SCCOCC)C(C)(C)C)c4ccccc34)ccc2c1
InChIInChI=1S/C33H38O4S/c1-6-18-36-25-14-12-24-22-26(15-13-23(24)21-25)37-30-17-16-29(27-10-8-9-11-28(27)30)31(34)32(33(3,4)5)38-20-19-35-7-2/h8-17,21-22,32H,6-7,18-20H2,1-5H3
InChIKeyIOICSWZKOKZYGY-UHFFFAOYSA-N
MW530.73 g/mol
LogP8.94
Rot. Bonds12

About 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one

2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one (PubChem CID 118406560) has the molecular formula C33H38O4S and a molecular weight of 530.73 g/mol. Its IUPAC name is 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one.

Molecular Properties

Compound Name2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one
PubChem CID118406560
Molecular FormulaC33H38O4S
Molecular Weight530.73 g/mol
Exact Mass530.25
IUPAC Name2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one
SMILESCCCOc1ccc2cc(Oc3ccc(C(=O)C(SCCOCC)C(C)(C)C)c4ccccc34)ccc2c1
InChIInChI=1S/C33H38O4S/c1-6-18-36-25-14-12-24-22-26(15-13-23(24)21-25)37-30-17-16-29(27-10-8-9-11-28(27)30)31(34)32(33(3,4)5)38-20-19-35-7-2/h8-17,21-22,32H,6-7,18-20H2,1-5H3
InChIKeyIOICSWZKOKZYGY-UHFFFAOYSA-N
XLogP8.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 58.94
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one?
The IUPAC name of 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one (CID 118406560) is 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one.
What is the SMILES notation for 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one?
The canonical SMILES for 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one is CCCOc1ccc2cc(Oc3ccc(C(=O)C(SCCOCC)C(C)(C)C)c4ccccc34)ccc2c1.
What is the InChIKey of 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one?
The InChIKey is IOICSWZKOKZYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O4S/c1-6-18-36-25-14-12-24-22-26(15-13-23(24)21-25)37-30-17-16-29(27-10-8-9-11-28(27)30)31(34)32(33(3,4)5)38-20-19-35-7-2/h8-17,21-22,32H,6-7,18-20H2,1-5H3.
What are the key properties of 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one?
2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one has a molecular weight of 530.73 g/mol, XLogP of 8.94, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylsulfanyl)-3,3-dimethyl-1-[4-(6-propoxynaphthalen-2-yl)oxynaphthalen-1-yl]butan-1-one is sourced from PubChem (CID 118406560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).