(E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one

C23H27IOS — CID 70379432

IUPAC(E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCSc1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C23H27IOS/c1-2-3-4-5-6-7-18-26-22-15-8-19(9-16-22)10-17-23(25)20-11-13-21(24)14-12-20/h8-17H,2-7,18H2,1H3/b17-10+
InChIKeyXIYWEFLEQIRLFS-LICLKQGHSA-N
MW478.44 g/mol
LogP7.64
Rot. Bonds11

About (E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one

(E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one (PubChem CID 70379432) has the molecular formula C23H27IOS and a molecular weight of 478.44 g/mol. Its IUPAC name is (E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one
PubChem CID70379432
Molecular FormulaC23H27IOS
Molecular Weight478.44 g/mol
Exact Mass478.08
IUPAC Name(E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCSc1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C23H27IOS/c1-2-3-4-5-6-7-18-26-22-15-8-19(9-16-22)10-17-23(25)20-11-13-21(24)14-12-20/h8-17H,2-7,18H2,1H3/b17-10+
InChIKeyXIYWEFLEQIRLFS-LICLKQGHSA-N
XLogP7.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.44
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-iodophenyl)-1-(4-octylsulfanylphenyl)prop-2-en-1-one
CID 70379758
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
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
1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one
CID 70379306
(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one
CID 70379612
1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one
CID 70379537
(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one
CID 70379750
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)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one
CID 88620660

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one (CID 70379432) is (E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one is CCCCCCCCSc1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1.
What is the InChIKey of (E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is XIYWEFLEQIRLFS-LICLKQGHSA-N. The full InChI is InChI=1S/C23H27IOS/c1-2-3-4-5-6-7-18-26-22-15-8-19(9-16-22)10-17-23(25)20-11-13-21(24)14-12-20/h8-17H,2-7,18H2,1H3/b17-10+.
What are the key properties of (E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 478.44 g/mol, XLogP of 7.64, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).