(Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one

C57H86N2O5 — CID 102287184

IUPAC(Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCc1cc(N/C=C\C(=O)c2ccc(OCCCCCCCC)cc2)c(N/C=C\C(=O)c2ccc(OCCCCCCCC)cc2)cc1OCCCCCCCC
InChIInChI=1S/C57H86N2O5/c1-5-9-13-17-21-22-26-30-50-46-53(58-41-39-55(60)48-31-35-51(36-32-48)62-43-27-23-18-14-10-6-2)54(47-57(50)64-45-29-25-20-16-12-8-4)59-42-40-56(61)49-33-37-52(38-34-49)63-44-28-24-19-15-11-7-3/h31-42,46-47,58-59H,5-30,43-45H2,1-4H3/b41-39-,42-40-
InChIKeyKJUKTMSOTAATCY-FSVNFQGMSA-N
MW879.32 g/mol
LogP16.81
Rot. Bonds40

About (Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one

(Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one (PubChem CID 102287184) has the molecular formula C57H86N2O5 and a molecular weight of 879.32 g/mol. Its IUPAC name is (Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one
PubChem CID102287184
Molecular FormulaC57H86N2O5
Molecular Weight879.32 g/mol
Exact Mass878.65
IUPAC Name(Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCc1cc(N/C=C\C(=O)c2ccc(OCCCCCCCC)cc2)c(N/C=C\C(=O)c2ccc(OCCCCCCCC)cc2)cc1OCCCCCCCC
InChIInChI=1S/C57H86N2O5/c1-5-9-13-17-21-22-26-30-50-46-53(58-41-39-55(60)48-31-35-51(36-32-48)62-43-27-23-18-14-10-6-2)54(47-57(50)64-45-29-25-20-16-12-8-4)59-42-40-56(61)49-33-37-52(38-34-49)63-44-28-24-19-15-11-7-3/h31-42,46-47,58-59H,5-30,43-45H2,1-4H3/b41-39-,42-40-
InChIKeyKJUKTMSOTAATCY-FSVNFQGMSA-N
XLogP16.81
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.32
LogP ≤ 516.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one with MolForge

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Related Compounds

3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one
CID 71350265
(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 51045660
(E)-3-[4,5-dioctoxy-2-[[(E)-3-oxo-3-(2,4,5-trioctoxyphenyl)prop-1-enyl]amino]anilino]-1-(2-hydroxy-4,5-dioctoxyphenyl)prop-2-en-1-one
CID 101190737
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one
CID 51045711
(E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51045668
(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one
CID 70291591
(E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 59733703
1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
CID 91073436
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
[3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate
CID 172766259

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one (CID 102287184) is (Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one is CCCCCCCCCc1cc(N/C=C\C(=O)c2ccc(OCCCCCCCC)cc2)c(N/C=C\C(=O)c2ccc(OCCCCCCCC)cc2)cc1OCCCCCCCC.
What is the InChIKey of (Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one?
The InChIKey is KJUKTMSOTAATCY-FSVNFQGMSA-N. The full InChI is InChI=1S/C57H86N2O5/c1-5-9-13-17-21-22-26-30-50-46-53(58-41-39-55(60)48-31-35-51(36-32-48)62-43-27-23-18-14-10-6-2)54(47-57(50)64-45-29-25-20-16-12-8-4)59-42-40-56(61)49-33-37-52(38-34-49)63-44-28-24-19-15-11-7-3/h31-42,46-47,58-59H,5-30,43-45H2,1-4H3/b41-39-,42-40-.
What are the key properties of (Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one?
(Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one has a molecular weight of 879.32 g/mol, XLogP of 16.81, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 102287184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).