(E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one

C42H66O2S — CID 70379407

IUPAC(E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCSc1ccc(C(=O)/C=C/c2ccccc2OCCCCCC)cc1
InChIInChI=1S/C42H66O2S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-37-45-40-33-30-38(31-34-40)41(43)35-32-39-28-24-25-29-42(39)44-36-26-8-6-4-2/h24-25,28-35H,3-23,26-27,36-37H2,1-2H3/b35-32+
InChIKeyDMUVDVJGGVYQTM-LVYIWIAJSA-N
MW635.06 g/mol
LogP14.07
Rot. Bonds30

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

(E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one (PubChem CID 70379407) has the molecular formula C42H66O2S and a molecular weight of 635.06 g/mol. Its IUPAC name is (E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one
PubChem CID70379407
Molecular FormulaC42H66O2S
Molecular Weight635.06 g/mol
Exact Mass634.48
IUPAC Name(E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCSc1ccc(C(=O)/C=C/c2ccccc2OCCCCCC)cc1
InChIInChI=1S/C42H66O2S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-37-45-40-33-30-38(31-34-40)41(43)35-32-39-28-24-25-29-42(39)44-36-26-8-6-4-2/h24-25,28-35H,3-23,26-27,36-37H2,1-2H3/b35-32+
InChIKeyDMUVDVJGGVYQTM-LVYIWIAJSA-N
XLogP14.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.06
LogP ≤ 514.07
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

(E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824737
(E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one
CID 70379421
3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one
CID 70379516
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-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-(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
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379558
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-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one (CID 70379407) is (E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCCCCCCCSc1ccc(C(=O)/C=C/c2ccccc2OCCCCCC)cc1.
What is the InChIKey of (E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one?
The InChIKey is DMUVDVJGGVYQTM-LVYIWIAJSA-N. The full InChI is InChI=1S/C42H66O2S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-37-45-40-33-30-38(31-34-40)41(43)35-32-39-28-24-25-29-42(39)44-36-26-8-6-4-2/h24-25,28-35H,3-23,26-27,36-37H2,1-2H3/b35-32+.
What are the key properties of (E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one?
(E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one has a molecular weight of 635.06 g/mol, XLogP of 14.07, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).