1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one

C38H58OS — CID 70379537

IUPAC1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCSc1ccc(C(=O)C=Cc2cc(CCC)c(CCC)c(CCC)c2)cc1
InChIInChI=1S/C38H58OS/c1-5-9-10-11-12-13-14-15-16-17-18-19-29-40-36-26-24-33(25-27-36)38(39)28-23-32-30-34(20-6-2)37(22-8-4)35(31-32)21-7-3/h23-28,30-31H,5-22,29H2,1-4H3
InChIKeyGMLQZKVOGXALRU-UHFFFAOYSA-N
MW562.95 g/mol
LogP12.23
Rot. Bonds23

About 1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one

1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one (PubChem CID 70379537) has the molecular formula C38H58OS and a molecular weight of 562.95 g/mol. Its IUPAC name is 1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one
PubChem CID70379537
Molecular FormulaC38H58OS
Molecular Weight562.95 g/mol
Exact Mass562.42
IUPAC Name1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCSc1ccc(C(=O)C=Cc2cc(CCC)c(CCC)c(CCC)c2)cc1
InChIInChI=1S/C38H58OS/c1-5-9-10-11-12-13-14-15-16-17-18-19-29-40-36-26-24-33(25-27-36)38(39)28-23-32-30-34(20-6-2)37(22-8-4)35(31-32)21-7-3/h23-28,30-31H,5-22,29H2,1-4H3
InChIKeyGMLQZKVOGXALRU-UHFFFAOYSA-N
XLogP12.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.95
LogP ≤ 512.23
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
(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379558
(E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one
CID 70379421
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
(E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824498
(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
1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one
CID 70379306
1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one
CID 67828246

Frequently Asked Questions

What is the IUPAC name of 1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one (CID 70379537) is 1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCSc1ccc(C(=O)C=Cc2cc(CCC)c(CCC)c(CCC)c2)cc1.
What is the InChIKey of 1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one?
The InChIKey is GMLQZKVOGXALRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58OS/c1-5-9-10-11-12-13-14-15-16-17-18-19-29-40-36-26-24-33(25-27-36)38(39)28-23-32-30-34(20-6-2)37(22-8-4)35(31-32)21-7-3/h23-28,30-31H,5-22,29H2,1-4H3.
What are the key properties of 1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one?
1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one has a molecular weight of 562.95 g/mol, XLogP of 12.23, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).