1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one

C34H50O3S — CID 70379306

IUPAC1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCSc1ccc(C=CC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C34H50O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-38-31-23-19-29(20-24-31)21-25-32(35)30-22-26-33(36-2)34(28-30)37-3/h19-26,28H,4-18,27H2,1-3H3
InChIKeyOISAUMJJARCUSD-UHFFFAOYSA-N
MW538.84 g/mol
LogP10.56
Rot. Bonds22

About 1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one

1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one (PubChem CID 70379306) has the molecular formula C34H50O3S and a molecular weight of 538.84 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one
PubChem CID70379306
Molecular FormulaC34H50O3S
Molecular Weight538.84 g/mol
Exact Mass538.35
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCSc1ccc(C=CC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C34H50O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-38-31-23-19-29(20-24-31)21-25-32(35)30-22-26-33(36-2)34(28-30)37-3/h19-26,28H,4-18,27H2,1-3H3
InChIKeyOISAUMJJARCUSD-UHFFFAOYSA-N
XLogP10.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.84
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
3-(4-iodophenyl)-1-(4-octylsulfanylphenyl)prop-2-en-1-one
CID 70379758
(E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one
CID 70379432
3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828888
(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one
CID 70379750
1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379564
(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379558
3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one
CID 70379479
1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one
CID 67828246
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555480
(E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824498

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one (CID 70379306) is 1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCCCSc1ccc(C=CC(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is OISAUMJJARCUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-38-31-23-19-29(20-24-31)21-25-32(35)30-22-26-33(36-2)34(28-30)37-3/h19-26,28H,4-18,27H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one?
1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 538.84 g/mol, XLogP of 10.56, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).