3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one

C40H62O4S — CID 70379479

IUPAC3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCCSc1ccc(C=CC(=O)c2ccc(OCC)c(OCC)c2OCC)cc1
InChIInChI=1S/C40H62O4S/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-45-35-28-25-34(26-29-35)27-31-37(41)36-30-32-38(42-6-2)40(44-8-4)39(36)43-7-3/h25-32H,5-24,33H2,1-4H3
InChIKeyGMLUZMILZNAQPF-UHFFFAOYSA-N
MW639.00 g/mol
LogP12.52
Rot. Bonds28

About 3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one

3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one (PubChem CID 70379479) has the molecular formula C40H62O4S and a molecular weight of 639.00 g/mol. Its IUPAC name is 3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one
PubChem CID70379479
Molecular FormulaC40H62O4S
Molecular Weight639.00 g/mol
Exact Mass638.44
IUPAC Name3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCCSc1ccc(C=CC(=O)c2ccc(OCC)c(OCC)c2OCC)cc1
InChIInChI=1S/C40H62O4S/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-45-35-28-25-34(26-29-35)27-31-37(41)36-30-32-38(42-6-2)40(44-8-4)39(36)43-7-3/h25-32H,5-24,33H2,1-4H3
InChIKeyGMLUZMILZNAQPF-UHFFFAOYSA-N
XLogP12.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.00
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
CID 70379646
1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one
CID 70379306
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one
CID 70379406
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
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-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828888
(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one
CID 70379750
1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one
CID 67828246
(E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one
CID 70379407

Frequently Asked Questions

What is the IUPAC name of 3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one (CID 70379479) is 3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCCCCCSc1ccc(C=CC(=O)c2ccc(OCC)c(OCC)c2OCC)cc1.
What is the InChIKey of 3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one?
The InChIKey is GMLUZMILZNAQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62O4S/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-45-35-28-25-34(26-29-35)27-31-37(41)36-30-32-38(42-6-2)40(44-8-4)39(36)43-7-3/h25-32H,5-24,33H2,1-4H3.
What are the key properties of 3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one?
3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one has a molecular weight of 639.00 g/mol, XLogP of 12.52, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).