(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one

C34H50OS — CID 70379558

IUPAC(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCSc1ccc(C(=O)/C=C/c2cc(CC)c(CC)c(CC)c2)cc1
InChIInChI=1S/C34H50OS/c1-5-9-10-11-12-13-14-15-16-17-18-25-36-32-22-20-31(21-23-32)34(35)24-19-28-26-29(6-2)33(8-4)30(7-3)27-28/h19-24,26-27H,5-18,25H2,1-4H3/b24-19+
InChIKeyJZNPPQDGDNEXQU-LYBHJNIJSA-N
MW506.84 g/mol
LogP10.67
Rot. Bonds19

About (E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one

(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one (PubChem CID 70379558) has the molecular formula C34H50OS and a molecular weight of 506.84 g/mol. Its IUPAC name is (E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
PubChem CID70379558
Molecular FormulaC34H50OS
Molecular Weight506.84 g/mol
Exact Mass506.36
IUPAC Name(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCSc1ccc(C(=O)/C=C/c2cc(CC)c(CC)c(CC)c2)cc1
InChIInChI=1S/C34H50OS/c1-5-9-10-11-12-13-14-15-16-17-18-25-36-32-22-20-31(21-23-32)34(35)24-19-28-26-29(6-2)33(8-4)30(7-3)27-28/h19-24,26-27H,5-18,25H2,1-4H3/b24-19+
InChIKeyJZNPPQDGDNEXQU-LYBHJNIJSA-N
XLogP10.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.84
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379564
1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one
CID 70379537
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
(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one
CID 70379612
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one
CID 70379306
(E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824498
(E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one
CID 70379421
1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one
CID 70379406
(E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824539
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one (CID 70379558) is (E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one is CCCCCCCCCCCCCSc1ccc(C(=O)/C=C/c2cc(CC)c(CC)c(CC)c2)cc1.
What is the InChIKey of (E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one?
The InChIKey is JZNPPQDGDNEXQU-LYBHJNIJSA-N. The full InChI is InChI=1S/C34H50OS/c1-5-9-10-11-12-13-14-15-16-17-18-25-36-32-22-20-31(21-23-32)34(35)24-19-28-26-29(6-2)33(8-4)30(7-3)27-28/h19-24,26-27H,5-18,25H2,1-4H3/b24-19+.
What are the key properties of (E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one?
(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one has a molecular weight of 506.84 g/mol, XLogP of 10.67, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).