(E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one

C27H36O4S — CID 19824741

IUPAC(E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one
SMILESCCCOc1cc(/C=C/C(=O)c2ccc(SCCC)cc2)cc(OCCC)c1OCCC
InChIInChI=1S/C27H36O4S/c1-5-15-29-25-19-21(20-26(30-16-6-2)27(25)31-17-7-3)9-14-24(28)22-10-12-23(13-11-22)32-18-8-4/h9-14,19-20H,5-8,15-18H2,1-4H3/b14-9+
InChIKeyPBULPNGIBQBWPO-NTEUORMPSA-N
MW456.65 g/mol
LogP7.45
Rot. Bonds15

About (E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one

(E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one (PubChem CID 19824741) has the molecular formula C27H36O4S and a molecular weight of 456.65 g/mol. Its IUPAC name is (E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one
PubChem CID19824741
Molecular FormulaC27H36O4S
Molecular Weight456.65 g/mol
Exact Mass456.23
IUPAC Name(E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one
SMILESCCCOc1cc(/C=C/C(=O)c2ccc(SCCC)cc2)cc(OCCC)c1OCCC
InChIInChI=1S/C27H36O4S/c1-5-15-29-25-19-21(20-26(30-16-6-2)27(25)31-17-7-3)9-14-24(28)22-10-12-23(13-11-22)32-18-8-4/h9-14,19-20H,5-8,15-18H2,1-4H3/b14-9+
InChIKeyPBULPNGIBQBWPO-NTEUORMPSA-N
XLogP7.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one
CID 67828246
3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828888
3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67829039
(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
(E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824737
3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828238
(E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824531
(E)-3-(3-nonoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824748
(1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione
CID 160746147
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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one (CID 19824741) is (E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one is CCCOc1cc(/C=C/C(=O)c2ccc(SCCC)cc2)cc(OCCC)c1OCCC.
What is the InChIKey of (E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one?
The InChIKey is PBULPNGIBQBWPO-NTEUORMPSA-N. The full InChI is InChI=1S/C27H36O4S/c1-5-15-29-25-19-21(20-26(30-16-6-2)27(25)31-17-7-3)9-14-24(28)22-10-12-23(13-11-22)32-18-8-4/h9-14,19-20H,5-8,15-18H2,1-4H3/b14-9+.
What are the key properties of (E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one?
(E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one has a molecular weight of 456.65 g/mol, XLogP of 7.45, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19824741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).