(E)-1-(3,4-dihexadecylphenyl)-3-[2-[[(E)-3-(3,4-dihexadecylphenyl)-3-oxoprop-1-enyl]amino]ethylamino]prop-2-en-1-one

C84H148N2O2 — CID 100952917

IUPAC(E)-1-(3,4-dihexadecylphenyl)-3-[2-[[(E)-3-(3,4-dihexadecylphenyl)-3-oxoprop-1-enyl]amino]ethylamino]prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCc1ccc(C(=O)/C=C/NCCN/C=C/C(=O)c2ccc(CCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCC)c2)cc1CCCCCCCCCCCCCCCC
InChIInChI=1S/C84H148N2O2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-77-65-67-81(75-79(77)63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)83(87)69-71-85-73-74-86-72-70-84(88)82-68-66-78(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)80(76-82)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-72,75-76,85-86H,5-64,73-74H2,1-4H3/b71-69+,72-70+
InChIKeyZRGNFXQJUUOIGW-WGMFIIQRSA-N
MW1218.12 g/mol
LogP27.05
Rot. Bonds69

About (E)-1-(3,4-dihexadecylphenyl)-3-[2-[[(E)-3-(3,4-dihexadecylphenyl)-3-oxoprop-1-enyl]amino]ethylamino]prop-2-en-1-one

(E)-1-(3,4-dihexadecylphenyl)-3-[2-[[(E)-3-(3,4-dihexadecylphenyl)-3-oxoprop-1-enyl]amino]ethylamino]prop-2-en-1-one (PubChem CID 100952917) has the molecular formula C84H148N2O2 and a molecular weight of 1218.12 g/mol. Its IUPAC name is (E)-1-(3,4-dihexadecylphenyl)-3-[2-[[(E)-3-(3,4-dihexadecylphenyl)-3-oxoprop-1-enyl]amino]ethylamino]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihexadecylphenyl)-3-[2-[[(E)-3-(3,4-dihexadecylphenyl)-3-oxoprop-1-enyl]amino]ethylamino]prop-2-en-1-one
PubChem CID100952917
Molecular FormulaC84H148N2O2
Molecular Weight1218.12 g/mol
Exact Mass1217.15
IUPAC Name(E)-1-(3,4-dihexadecylphenyl)-3-[2-[[(E)-3-(3,4-dihexadecylphenyl)-3-oxoprop-1-enyl]amino]ethylamino]prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCc1ccc(C(=O)/C=C/NCCN/C=C/C(=O)c2ccc(CCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCC)c2)cc1CCCCCCCCCCCCCCCC
InChIInChI=1S/C84H148N2O2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-77-65-67-81(75-79(77)63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)83(87)69-71-85-73-74-86-72-70-84(88)82-68-66-78(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)80(76-82)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-72,75-76,85-86H,5-64,73-74H2,1-4H3/b71-69+,72-70+
InChIKeyZRGNFXQJUUOIGW-WGMFIIQRSA-N
XLogP27.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds69
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.12
LogP ≤ 527.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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4-[(E)-hept-3-en-4-yl]-1-pentyl-2-propylbenzene
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(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
2-heptadecylterephthalic acid
CID 19597057
methyl 4-methyl-3-pentylbenzoate
CID 142303739
4-[(Z)-but-2-en-2-yl]-1,2-dibutylbenzene
CID 174661250
ethyl 3,4-dibutylbenzoate
CID 166060053
3-hydroxy-4-undecylbenzoic acid
CID 101311225
4,5-didecylbenzene-1,2-diol
CID 15667809
methyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate
CID 141007454

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihexadecylphenyl)-3-[2-[[(E)-3-(3,4-dihexadecylphenyl)-3-oxoprop-1-enyl]amino]ethylamino]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihexadecylphenyl)-3-[2-[[(E)-3-(3,4-dihexadecylphenyl)-3-oxoprop-1-enyl]amino]ethylamino]prop-2-en-1-one (CID 100952917) is (E)-1-(3,4-dihexadecylphenyl)-3-[2-[[(E)-3-(3,4-dihexadecylphenyl)-3-oxoprop-1-enyl]amino]ethylamino]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihexadecylphenyl)-3-[2-[[(E)-3-(3,4-dihexadecylphenyl)-3-oxoprop-1-enyl]amino]ethylamino]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihexadecylphenyl)-3-[2-[[(E)-3-(3,4-dihexadecylphenyl)-3-oxoprop-1-enyl]amino]ethylamino]prop-2-en-1-one is CCCCCCCCCCCCCCCCc1ccc(C(=O)/C=C/NCCN/C=C/C(=O)c2ccc(CCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCC)c2)cc1CCCCCCCCCCCCCCCC.
What is the InChIKey of (E)-1-(3,4-dihexadecylphenyl)-3-[2-[[(E)-3-(3,4-dihexadecylphenyl)-3-oxoprop-1-enyl]amino]ethylamino]prop-2-en-1-one?
The InChIKey is ZRGNFXQJUUOIGW-WGMFIIQRSA-N. The full InChI is InChI=1S/C84H148N2O2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-77-65-67-81(75-79(77)63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)83(87)69-71-85-73-74-86-72-70-84(88)82-68-66-78(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)80(76-82)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-72,75-76,85-86H,5-64,73-74H2,1-4H3/b71-69+,72-70+.
What are the key properties of (E)-1-(3,4-dihexadecylphenyl)-3-[2-[[(E)-3-(3,4-dihexadecylphenyl)-3-oxoprop-1-enyl]amino]ethylamino]prop-2-en-1-one?
(E)-1-(3,4-dihexadecylphenyl)-3-[2-[[(E)-3-(3,4-dihexadecylphenyl)-3-oxoprop-1-enyl]amino]ethylamino]prop-2-en-1-one has a molecular weight of 1218.12 g/mol, XLogP of 27.05, 69 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihexadecylphenyl)-3-[2-[[(E)-3-(3,4-dihexadecylphenyl)-3-oxoprop-1-enyl]amino]ethylamino]prop-2-en-1-one is sourced from PubChem (CID 100952917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).