(E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one

C32H46OS — CID 70379421

IUPAC(E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCSc1ccc(C(=O)/C=C/c2ccccc2CCC)cc1
InChIInChI=1S/C32H46OS/c1-3-5-6-7-8-9-10-11-12-13-14-17-27-34-31-24-21-30(22-25-31)32(33)26-23-29-20-16-15-19-28(29)18-4-2/h15-16,19-26H,3-14,17-18,27H2,1-2H3/b26-23+
InChIKeyFFEKLTCSPJKLAA-WNAAXNPUSA-N
MW478.79 g/mol
LogP10.33
Rot. Bonds19

About (E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one

(E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one (PubChem CID 70379421) has the molecular formula C32H46OS and a molecular weight of 478.79 g/mol. Its IUPAC name is (E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one
PubChem CID70379421
Molecular FormulaC32H46OS
Molecular Weight478.79 g/mol
Exact Mass478.33
IUPAC Name(E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCSc1ccc(C(=O)/C=C/c2ccccc2CCC)cc1
InChIInChI=1S/C32H46OS/c1-3-5-6-7-8-9-10-11-12-13-14-17-27-34-31-24-21-30(22-25-31)32(33)26-23-29-20-16-15-19-28(29)18-4-2/h15-16,19-26H,3-14,17-18,27H2,1-2H3/b26-23+
InChIKeyFFEKLTCSPJKLAA-WNAAXNPUSA-N
XLogP10.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 510.33
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

(E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one
CID 70379407
3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one
CID 70379516
1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one
CID 70379537
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-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one
CID 70379539
(E)-3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one
CID 70379531
(E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824737
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
1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one
CID 173393699
(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one
CID 70379612

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one (CID 70379421) is (E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCSc1ccc(C(=O)/C=C/c2ccccc2CCC)cc1.
What is the InChIKey of (E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is FFEKLTCSPJKLAA-WNAAXNPUSA-N. The full InChI is InChI=1S/C32H46OS/c1-3-5-6-7-8-9-10-11-12-13-14-17-27-34-31-24-21-30(22-25-31)32(33)26-23-29-20-16-15-19-28(29)18-4-2/h15-16,19-26H,3-14,17-18,27H2,1-2H3/b26-23+.
What are the key properties of (E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one?
(E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 478.79 g/mol, XLogP of 10.33, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).