[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C33H28N4O8 — CID 126233478

IUPAC[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(OC)cc3)c2)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H28N4O8/c1-3-44-30-19-23(9-17-29(30)45-31(38)18-10-22-7-13-27(14-8-22)37(41)42)21-34-36-33(40)25-5-4-6-26(20-25)35-32(39)24-11-15-28(43-2)16-12-24/h4-21H,3H2,1-2H3,(H,35,39)(H,36,40)/b18-10+,34-21?
InChIKeyXTFNCGIZTFQVDT-MWHXDIRXSA-N
MW608.61 g/mol
LogP5.64
Rot. Bonds12

About [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 126233478) has the molecular formula C33H28N4O8 and a molecular weight of 608.61 g/mol. Its IUPAC name is [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID126233478
Molecular FormulaC33H28N4O8
Molecular Weight608.61 g/mol
Exact Mass608.19
IUPAC Name[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(OC)cc3)c2)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H28N4O8/c1-3-44-30-19-23(9-17-29(30)45-31(38)18-10-22-7-13-27(14-8-22)37(41)42)21-34-36-33(40)25-5-4-6-26(20-25)35-32(39)24-11-15-28(43-2)16-12-24/h4-21H,3H2,1-2H3,(H,35,39)(H,36,40)/b18-10+,34-21?
InChIKeyXTFNCGIZTFQVDT-MWHXDIRXSA-N
XLogP5.64
TPSA158.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.61
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126231895
[2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126231913
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126230177
[2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126226015
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232851
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126223911
[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126233064
[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 126232530
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126233896
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126230578
[4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5233463
[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126231172

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 126233478) is [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is CCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(OC)cc3)c2)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is XTFNCGIZTFQVDT-MWHXDIRXSA-N. The full InChI is InChI=1S/C33H28N4O8/c1-3-44-30-19-23(9-17-29(30)45-31(38)18-10-22-7-13-27(14-8-22)37(41)42)21-34-36-33(40)25-5-4-6-26(20-25)35-32(39)24-11-15-28(43-2)16-12-24/h4-21H,3H2,1-2H3,(H,35,39)(H,36,40)/b18-10+,34-21?.
What are the key properties of [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 608.61 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126233478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).