(E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one

C30H42OS — CID 70379646

IUPAC(E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCSc1ccc(/C=C/C(=O)c2ccc(C)c(C)c2C)cc1
InChIInChI=1S/C30H42OS/c1-5-6-7-8-9-10-11-12-13-14-23-32-28-19-16-27(17-20-28)18-22-30(31)29-21-15-24(2)25(3)26(29)4/h15-22H,5-14,23H2,1-4H3/b22-18+
InChIKeyGOFQUHCGDYODBN-RELWKKBWSA-N
MW450.73 g/mol
LogP9.52
Rot. Bonds15

About (E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one

(E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one (PubChem CID 70379646) has the molecular formula C30H42OS and a molecular weight of 450.73 g/mol. Its IUPAC name is (E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
PubChem CID70379646
Molecular FormulaC30H42OS
Molecular Weight450.73 g/mol
Exact Mass450.30
IUPAC Name(E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCSc1ccc(/C=C/C(=O)c2ccc(C)c(C)c2C)cc1
InChIInChI=1S/C30H42OS/c1-5-6-7-8-9-10-11-12-13-14-23-32-28-19-16-27(17-20-28)18-22-30(31)29-21-15-24(2)25(3)26(29)4/h15-22H,5-14,23H2,1-4H3/b22-18+
InChIKeyGOFQUHCGDYODBN-RELWKKBWSA-N
XLogP9.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.73
LogP ≤ 59.52
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

3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
CID 70379652
1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one
CID 70379406
3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one
CID 70379479
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)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one
CID 88620660
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one
CID 70379516
(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one
CID 70379750
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one
CID 70379306
3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one
CID 70379539

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one (CID 70379646) is (E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one is CCCCCCCCCCCCSc1ccc(/C=C/C(=O)c2ccc(C)c(C)c2C)cc1.
What is the InChIKey of (E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one?
The InChIKey is GOFQUHCGDYODBN-RELWKKBWSA-N. The full InChI is InChI=1S/C30H42OS/c1-5-6-7-8-9-10-11-12-13-14-23-32-28-19-16-27(17-20-28)18-22-30(31)29-21-15-24(2)25(3)26(29)4/h15-22H,5-14,23H2,1-4H3/b22-18+.
What are the key properties of (E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one?
(E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one has a molecular weight of 450.73 g/mol, XLogP of 9.52, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).