1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one

C41H64O2S — CID 70379377

IUPAC1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1ccc(C=CC(=O)c2ccc(SCCCC)cc2)cc1
InChIInChI=1S/C41H64O2S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35-43-39-30-25-37(26-31-39)27-34-41(42)38-28-32-40(33-29-38)44-36-6-4-2/h25-34H,3-24,35-36H2,1-2H3
InChIKeyLHMKKRCHBBILLI-UHFFFAOYSA-N
MW621.03 g/mol
LogP13.68
Rot. Bonds29

About 1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one

1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one (PubChem CID 70379377) has the molecular formula C41H64O2S and a molecular weight of 621.03 g/mol. Its IUPAC name is 1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
PubChem CID70379377
Molecular FormulaC41H64O2S
Molecular Weight621.03 g/mol
Exact Mass620.46
IUPAC Name1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1ccc(C=CC(=O)c2ccc(SCCCC)cc2)cc1
InChIInChI=1S/C41H64O2S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35-43-39-30-25-37(26-31-39)27-34-41(42)38-28-32-40(33-29-38)44-36-6-4-2/h25-34H,3-24,35-36H2,1-2H3
InChIKeyLHMKKRCHBBILLI-UHFFFAOYSA-N
XLogP13.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.03
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824498
(E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824539
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
3-(4-iodophenyl)-1-(4-octylsulfanylphenyl)prop-2-en-1-one
CID 70379758

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one (CID 70379377) is 1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCCCCCCCCOc1ccc(C=CC(=O)c2ccc(SCCCC)cc2)cc1.
What is the InChIKey of 1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one?
The InChIKey is LHMKKRCHBBILLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64O2S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35-43-39-30-25-37(26-31-39)27-34-41(42)38-28-32-40(33-29-38)44-36-6-4-2/h25-34H,3-24,35-36H2,1-2H3.
What are the key properties of 1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one?
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one has a molecular weight of 621.03 g/mol, XLogP of 13.68, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).