3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one

C43H68O2S — CID 70379754

IUPAC3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCSc1ccc(C=CC(=O)c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C43H68O2S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-38-46-42-34-27-39(28-35-42)29-36-43(44)40-30-32-41(33-31-40)45-37-25-23-8-6-4-2/h27-36H,3-26,37-38H2,1-2H3
InChIKeyMBLIVLUQCGNTNC-UHFFFAOYSA-N
MW649.08 g/mol
LogP14.46
Rot. Bonds31

About 3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one

3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one (PubChem CID 70379754) has the molecular formula C43H68O2S and a molecular weight of 649.08 g/mol. Its IUPAC name is 3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
PubChem CID70379754
Molecular FormulaC43H68O2S
Molecular Weight649.08 g/mol
Exact Mass648.49
IUPAC Name3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCSc1ccc(C=CC(=O)c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C43H68O2S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-38-46-42-34-27-39(28-35-42)29-36-43(44)40-30-32-41(33-31-40)45-37-25-23-8-6-4-2/h27-36H,3-26,37-38H2,1-2H3
InChIKeyMBLIVLUQCGNTNC-UHFFFAOYSA-N
XLogP14.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.08
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
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
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(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
3-(4-nonadecoxyphenyl)-1-[3,4,5-tris(hexylsulfanyl)phenyl]prop-2-en-1-one
CID 70379786
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512

Frequently Asked Questions

What is the IUPAC name of 3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one (CID 70379754) is 3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCCCCCCCSc1ccc(C=CC(=O)c2ccc(OCCCCCCC)cc2)cc1.
What is the InChIKey of 3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one?
The InChIKey is MBLIVLUQCGNTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H68O2S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-38-46-42-34-27-39(28-35-42)29-36-43(44)40-30-32-41(33-31-40)45-37-25-23-8-6-4-2/h27-36H,3-26,37-38H2,1-2H3.
What are the key properties of 3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one?
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one has a molecular weight of 649.08 g/mol, XLogP of 14.46, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).