ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate

C20H18N2O6 — CID 151650364

IUPACethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate
SMILESCCOC(=O)C/C=C\C=C(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O6/c1-2-28-20(23)12-4-3-11-19(15-7-5-9-17(13-15)21(24)25)16-8-6-10-18(14-16)22(26)27/h3-11,13-14H,2,12H2,1H3/b4-3-
InChIKeyQUJSBPSUIANCQC-ARJAWSKDSA-N
MW382.37 g/mol
LogP4.44
Rot. Bonds8

About ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate

ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate (PubChem CID 151650364) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate
PubChem CID151650364
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Nameethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate
SMILESCCOC(=O)C/C=C\C=C(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O6/c1-2-28-20(23)12-4-3-11-19(15-7-5-9-17(13-15)21(24)25)16-8-6-10-18(14-16)22(26)27/h3-11,13-14H,2,12H2,1H3/b4-3-
InChIKeyQUJSBPSUIANCQC-ARJAWSKDSA-N
XLogP4.44
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate
CID 172805564
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate
CID 170796488
ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
CID 19857193
ethyl 2-(3-nitrophenyl)penta-2,4-dienoate
CID 173403161
ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate
CID 11708669
ethyl 4-(4-nitro-2-pyridinyl)but-3-enoate
CID 170796100
ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
CID 57199121
ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
CID 85079212
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
CID 7310583
ethyl 5-amino-5-(3-nitrophenyl)pentanoate
CID 82367096
ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate
CID 100974859

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate?
The IUPAC name of ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate (CID 151650364) is ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate.
What is the SMILES notation for ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate?
The canonical SMILES for ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate is CCOC(=O)C/C=C\C=C(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate?
The InChIKey is QUJSBPSUIANCQC-ARJAWSKDSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-2-28-20(23)12-4-3-11-19(15-7-5-9-17(13-15)21(24)25)16-8-6-10-18(14-16)22(26)27/h3-11,13-14H,2,12H2,1H3/b4-3-.
What are the key properties of ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate?
ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate has a molecular weight of 382.37 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate is sourced from PubChem (CID 151650364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).