1-[2-(4-docosylsulfanylheptoxy)phenyl]-3-phenylprop-2-en-1-one

C44H70O2S — CID 70379237

IUPAC1-[2-(4-docosylsulfanylheptoxy)phenyl]-3-phenylprop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCCSC(CCC)CCCOc1ccccc1C(=O)C=Cc1ccccc1
InChIInChI=1S/C44H70O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-39-47-41(30-4-2)33-29-38-46-44-35-27-26-34-42(44)43(45)37-36-40-31-24-23-25-32-40/h23-27,31-32,34-37,41H,3-22,28-30,33,38-39H2,1-2H3
InChIKeyLKSRQOARXFTITG-UHFFFAOYSA-N
MW663.11 g/mol
LogP14.47
Rot. Bonds32

About 1-[2-(4-docosylsulfanylheptoxy)phenyl]-3-phenylprop-2-en-1-one

1-[2-(4-docosylsulfanylheptoxy)phenyl]-3-phenylprop-2-en-1-one (PubChem CID 70379237) has the molecular formula C44H70O2S and a molecular weight of 663.11 g/mol. Its IUPAC name is 1-[2-(4-docosylsulfanylheptoxy)phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(4-docosylsulfanylheptoxy)phenyl]-3-phenylprop-2-en-1-one
PubChem CID70379237
Molecular FormulaC44H70O2S
Molecular Weight663.11 g/mol
Exact Mass662.51
IUPAC Name1-[2-(4-docosylsulfanylheptoxy)phenyl]-3-phenylprop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCCSC(CCC)CCCOc1ccccc1C(=O)C=Cc1ccccc1
InChIInChI=1S/C44H70O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-39-47-41(30-4-2)33-29-38-46-44-35-27-26-34-42(44)43(45)37-36-40-31-24-23-25-32-40/h23-27,31-32,34-37,41H,3-22,28-30,33,38-39H2,1-2H3
InChIKeyLKSRQOARXFTITG-UHFFFAOYSA-N
XLogP14.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.11
LogP ≤ 514.47
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

(E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 19566910
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
(E)-3-(4-ethylphenyl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 151856282
(E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 71593856
(E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one
CID 70379407
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
(E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one
CID 70017444
ethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 142722211
tert-butyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 91141712

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-docosylsulfanylheptoxy)phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[2-(4-docosylsulfanylheptoxy)phenyl]-3-phenylprop-2-en-1-one (CID 70379237) is 1-[2-(4-docosylsulfanylheptoxy)phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(4-docosylsulfanylheptoxy)phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[2-(4-docosylsulfanylheptoxy)phenyl]-3-phenylprop-2-en-1-one is CCCCCCCCCCCCCCCCCCCCCCSC(CCC)CCCOc1ccccc1C(=O)C=Cc1ccccc1.
What is the InChIKey of 1-[2-(4-docosylsulfanylheptoxy)phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is LKSRQOARXFTITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-39-47-41(30-4-2)33-29-38-46-44-35-27-26-34-42(44)43(45)37-36-40-31-24-23-25-32-40/h23-27,31-32,34-37,41H,3-22,28-30,33,38-39H2,1-2H3.
What are the key properties of 1-[2-(4-docosylsulfanylheptoxy)phenyl]-3-phenylprop-2-en-1-one?
1-[2-(4-docosylsulfanylheptoxy)phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 663.11 g/mol, XLogP of 14.47, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-docosylsulfanylheptoxy)phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 70379237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).