(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

C80H132N2O10 — CID 101190737

IUPAC(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
SMILESCCCCCCCCOc1cc(O)c(C(=O)/C=C/Nc2cc(OCCCCCCCC)c(OCCCCCCCC)cc2N/C=C/C(=O)c2cc(OCCCCCCCC)c(OCCCCCCCC)cc2OCCCCCCCC)cc1OCCCCCCCC
InChIInChI=1S/C80H132N2O10/c1-8-15-22-29-36-43-54-86-74-66-80(92-60-49-42-35-28-21-14-7)76(88-56-45-38-31-24-17-10-3)62-68(74)72(84)51-53-82-70-64-78(90-58-47-40-33-26-19-12-5)77(89-57-46-39-32-25-18-11-4)63-69(70)81-52-50-71(83)67-61-75(87-55-44-37-30-23-16-9-2)79(65-73(67)85)91-59-48-41-34-27-20-13-6/h50-53,61-66,81-82,85H,8-49,54-60H2,1-7H3/b52-50+,53-51+
InChIKeyYDMYAQKBGNFASF-NMWXCNFPSA-N
MW1281.94 g/mol
LogP24.18
Rot. Bonds64

About (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

(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 (PubChem CID 101190737) has the molecular formula C80H132N2O10 and a molecular weight of 1281.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101190737
Molecular FormulaC80H132N2O10
Molecular Weight1281.94 g/mol
Exact Mass1280.99
IUPAC Name(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
SMILESCCCCCCCCOc1cc(O)c(C(=O)/C=C/Nc2cc(OCCCCCCCC)c(OCCCCCCCC)cc2N/C=C/C(=O)c2cc(OCCCCCCCC)c(OCCCCCCCC)cc2OCCCCCCCC)cc1OCCCCCCCC
InChIInChI=1S/C80H132N2O10/c1-8-15-22-29-36-43-54-86-74-66-80(92-60-49-42-35-28-21-14-7)76(88-56-45-38-31-24-17-10-3)62-68(74)72(84)51-53-82-70-64-78(90-58-47-40-33-26-19-12-5)77(89-57-46-39-32-25-18-11-4)63-69(70)81-52-50-71(83)67-61-75(87-55-44-37-30-23-16-9-2)79(65-73(67)85)91-59-48-41-34-27-20-13-6/h50-53,61-66,81-82,85H,8-49,54-60H2,1-7H3/b52-50+,53-51+
InChIKeyYDMYAQKBGNFASF-NMWXCNFPSA-N
XLogP24.18
TPSA143.04 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds64
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.94
LogP ≤ 524.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride
CID 101166018
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
CID 89411428
[2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone
CID 20743749
2,5-didodecoxy-1-N,4-N-bis(prop-2-enyl)benzene-1,4-dicarboxamide
CID 3780993
CID 102285591
CID 102285591
(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 67541390
4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid
CID 170331974

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCOc1cc(O)c(C(=O)/C=C/Nc2cc(OCCCCCCCC)c(OCCCCCCCC)cc2N/C=C/C(=O)c2cc(OCCCCCCCC)c(OCCCCCCCC)cc2OCCCCCCCC)cc1OCCCCCCCC.
What is the InChIKey of (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?
The InChIKey is YDMYAQKBGNFASF-NMWXCNFPSA-N. The full InChI is InChI=1S/C80H132N2O10/c1-8-15-22-29-36-43-54-86-74-66-80(92-60-49-42-35-28-21-14-7)76(88-56-45-38-31-24-17-10-3)62-68(74)72(84)51-53-82-70-64-78(90-58-47-40-33-26-19-12-5)77(89-57-46-39-32-25-18-11-4)63-69(70)81-52-50-71(83)67-61-75(87-55-44-37-30-23-16-9-2)79(65-73(67)85)91-59-48-41-34-27-20-13-6/h50-53,61-66,81-82,85H,8-49,54-60H2,1-7H3/b52-50+,53-51+.
What are the key properties of (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?
(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 has a molecular weight of 1281.94 g/mol, XLogP of 24.18, 64 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101190737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).