3-(4-nonadecoxyphenyl)-1-[3,4,5-tris(hexylsulfanyl)phenyl]prop-2-en-1-one

C52H86O2S3 — CID 70379786

IUPAC3-(4-nonadecoxyphenyl)-1-[3,4,5-tris(hexylsulfanyl)phenyl]prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCCOc1ccc(C=CC(=O)c2cc(SCCCCCC)c(SCCCCCC)c(SCCCCCC)c2)cc1
InChIInChI=1S/C52H86O2S3/c1-5-9-13-17-18-19-20-21-22-23-24-25-26-27-28-29-30-40-54-48-37-34-46(35-38-48)36-39-49(53)47-44-50(55-41-31-14-10-6-2)52(57-43-33-16-12-8-4)51(45-47)56-42-32-15-11-7-3/h34-39,44-45H,5-33,40-43H2,1-4H3
InChIKeyBNEYDXRYKXHCRC-UHFFFAOYSA-N
MW839.46 g/mol
LogP18.63
Rot. Bonds40

About 3-(4-nonadecoxyphenyl)-1-[3,4,5-tris(hexylsulfanyl)phenyl]prop-2-en-1-one

3-(4-nonadecoxyphenyl)-1-[3,4,5-tris(hexylsulfanyl)phenyl]prop-2-en-1-one (PubChem CID 70379786) has the molecular formula C52H86O2S3 and a molecular weight of 839.46 g/mol. Its IUPAC name is 3-(4-nonadecoxyphenyl)-1-[3,4,5-tris(hexylsulfanyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-nonadecoxyphenyl)-1-[3,4,5-tris(hexylsulfanyl)phenyl]prop-2-en-1-one
PubChem CID70379786
Molecular FormulaC52H86O2S3
Molecular Weight839.46 g/mol
Exact Mass838.58
IUPAC Name3-(4-nonadecoxyphenyl)-1-[3,4,5-tris(hexylsulfanyl)phenyl]prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCCOc1ccc(C=CC(=O)c2cc(SCCCCCC)c(SCCCCCC)c(SCCCCCC)c2)cc1
InChIInChI=1S/C52H86O2S3/c1-5-9-13-17-18-19-20-21-22-23-24-25-26-27-28-29-30-40-54-48-37-34-46(35-38-48)36-39-49(53)47-44-50(55-41-31-14-10-6-2)52(57-43-33-16-12-8-4)51(45-47)56-42-32-15-11-7-3/h34-39,44-45H,5-33,40-43H2,1-4H3
InChIKeyBNEYDXRYKXHCRC-UHFFFAOYSA-N
XLogP18.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.46
LogP ≤ 518.63
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'}

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Related Compounds

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
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
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-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566
[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
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
[3-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132575794

Frequently Asked Questions

What is the IUPAC name of 3-(4-nonadecoxyphenyl)-1-[3,4,5-tris(hexylsulfanyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(4-nonadecoxyphenyl)-1-[3,4,5-tris(hexylsulfanyl)phenyl]prop-2-en-1-one (CID 70379786) is 3-(4-nonadecoxyphenyl)-1-[3,4,5-tris(hexylsulfanyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-nonadecoxyphenyl)-1-[3,4,5-tris(hexylsulfanyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(4-nonadecoxyphenyl)-1-[3,4,5-tris(hexylsulfanyl)phenyl]prop-2-en-1-one is CCCCCCCCCCCCCCCCCCCOc1ccc(C=CC(=O)c2cc(SCCCCCC)c(SCCCCCC)c(SCCCCCC)c2)cc1.
What is the InChIKey of 3-(4-nonadecoxyphenyl)-1-[3,4,5-tris(hexylsulfanyl)phenyl]prop-2-en-1-one?
The InChIKey is BNEYDXRYKXHCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H86O2S3/c1-5-9-13-17-18-19-20-21-22-23-24-25-26-27-28-29-30-40-54-48-37-34-46(35-38-48)36-39-49(53)47-44-50(55-41-31-14-10-6-2)52(57-43-33-16-12-8-4)51(45-47)56-42-32-15-11-7-3/h34-39,44-45H,5-33,40-43H2,1-4H3.
What are the key properties of 3-(4-nonadecoxyphenyl)-1-[3,4,5-tris(hexylsulfanyl)phenyl]prop-2-en-1-one?
3-(4-nonadecoxyphenyl)-1-[3,4,5-tris(hexylsulfanyl)phenyl]prop-2-en-1-one has a molecular weight of 839.46 g/mol, XLogP of 18.63, 40 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nonadecoxyphenyl)-1-[3,4,5-tris(hexylsulfanyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 70379786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).