[2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate

C45H34N6O8 — CID 171978695

IUPAC[2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc(Cc2ccc(OC(=O)/C=C/c3ccccc3)c(/C=N/Nc3ccc([N+](=O)[O-])cc3)c2)cc1/C=N\Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C45H34N6O8/c52-44(25-13-32-7-3-1-4-8-32)58-42-23-11-34(28-36(42)30-46-48-38-15-19-40(20-16-38)50(54)55)27-35-12-24-43(59-45(53)26-14-33-9-5-2-6-10-33)37(29-35)31-47-49-39-17-21-41(22-18-39)51(56)57/h1-26,28-31,48-49H,27H2/b25-13+,26-14+,46-30-,47-31+
InChIKeyQGBHEUIPNQCYBE-QTHSIJJPSA-N
MW786.80 g/mol
LogP9.22
Rot. Bonds16

About [2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate

[2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 171978695) has the molecular formula C45H34N6O8 and a molecular weight of 786.80 g/mol. Its IUPAC name is [2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID171978695
Molecular FormulaC45H34N6O8
Molecular Weight786.80 g/mol
Exact Mass786.24
IUPAC Name[2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc(Cc2ccc(OC(=O)/C=C/c3ccccc3)c(/C=N/Nc3ccc([N+](=O)[O-])cc3)c2)cc1/C=N\Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C45H34N6O8/c52-44(25-13-32-7-3-1-4-8-32)58-42-23-11-34(28-36(42)30-46-48-38-15-19-40(20-16-38)50(54)55)27-35-12-24-43(59-45(53)26-14-33-9-5-2-6-10-33)37(29-35)31-47-49-39-17-21-41(22-18-39)51(56)57/h1-26,28-31,48-49H,27H2/b25-13+,26-14+,46-30-,47-31+
InChIKeyQGBHEUIPNQCYBE-QTHSIJJPSA-N
XLogP9.22
TPSA187.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.80
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate
CID 56696784
[2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate
CID 3627330
(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 6231337
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126233950
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126230030
[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126224631
[4-nitro-2-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126225321
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126230177
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
[4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126228321
[2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126035920

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate (CID 171978695) is [2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1ccc(Cc2ccc(OC(=O)/C=C/c3ccccc3)c(/C=N/Nc3ccc([N+](=O)[O-])cc3)c2)cc1/C=N\Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is QGBHEUIPNQCYBE-QTHSIJJPSA-N. The full InChI is InChI=1S/C45H34N6O8/c52-44(25-13-32-7-3-1-4-8-32)58-42-23-11-34(28-36(42)30-46-48-38-15-19-40(20-16-38)50(54)55)27-35-12-24-43(59-45(53)26-14-33-9-5-2-6-10-33)37(29-35)31-47-49-39-17-21-41(22-18-39)51(56)57/h1-26,28-31,48-49H,27H2/b25-13+,26-14+,46-30-,47-31+.
What are the key properties of [2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate?
[2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 786.80 g/mol, XLogP of 9.22, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 171978695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).