[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate

C33H28ClN3O6 — CID 126227897

IUPAC[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
SMILESCCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3cc(Cl)ccc3OC)c2)ccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C33H28ClN3O6/c1-3-42-30-18-23(12-15-29(30)43-31(38)17-13-22-8-5-4-6-9-22)21-35-37-32(39)24-10-7-11-26(19-24)36-33(40)27-20-25(34)14-16-28(27)41-2/h4-21H,3H2,1-2H3,(H,36,40)(H,37,39)/b17-13+,35-21?
InChIKeyABJSAOSRYVPIFP-SCPBZUFKSA-N
MW598.06 g/mol
LogP6.38
Rot. Bonds11

About [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate

[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126227897) has the molecular formula C33H28ClN3O6 and a molecular weight of 598.06 g/mol. Its IUPAC name is [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
PubChem CID126227897
Molecular FormulaC33H28ClN3O6
Molecular Weight598.06 g/mol
Exact Mass597.17
IUPAC Name[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
SMILESCCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3cc(Cl)ccc3OC)c2)ccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C33H28ClN3O6/c1-3-42-30-18-23(12-15-29(30)43-31(38)17-13-22-8-5-4-6-9-22)21-35-37-32(39)24-10-7-11-26(19-24)36-33(40)27-20-25(34)14-16-28(27)41-2/h4-21H,3H2,1-2H3,(H,36,40)(H,37,39)/b17-13+,35-21?
InChIKeyABJSAOSRYVPIFP-SCPBZUFKSA-N
XLogP6.38
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.06
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126225417
[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 126230724
[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126232270
[2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126226023
[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126231172
[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 126226654
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 4293152
[2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126231913
[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 126226351
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126233478
[2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126232569
[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 126225553

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate (CID 126227897) is [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate is CCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3cc(Cl)ccc3OC)c2)ccc1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is ABJSAOSRYVPIFP-SCPBZUFKSA-N. The full InChI is InChI=1S/C33H28ClN3O6/c1-3-42-30-18-23(12-15-29(30)43-31(38)17-13-22-8-5-4-6-9-22)21-35-37-32(39)24-10-7-11-26(19-24)36-33(40)27-20-25(34)14-16-28(27)41-2/h4-21H,3H2,1-2H3,(H,36,40)(H,37,39)/b17-13+,35-21?.
What are the key properties of [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate?
[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 598.06 g/mol, XLogP of 6.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126227897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).