[2-ethoxy-4-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C32H25Cl2N3O5 — CID 126008229

IUPAC[2-ethoxy-4-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)/C=C/c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C32H25Cl2N3O5/c1-2-41-29-18-22(12-16-28(29)42-32(40)24-15-14-23(33)19-26(24)34)20-35-37-31(39)25-10-6-7-11-27(25)36-30(38)17-13-21-8-4-3-5-9-21/h3-20H,2H2,1H3,(H,36,38)(H,37,39)/b17-13+,35-20-
InChIKeyJOBKSLRNVQYSPW-KKMCSIRKSA-N
MW602.47 g/mol
LogP7.03
Rot. Bonds10

About [2-ethoxy-4-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[2-ethoxy-4-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126008229) has the molecular formula C32H25Cl2N3O5 and a molecular weight of 602.47 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID126008229
Molecular FormulaC32H25Cl2N3O5
Molecular Weight602.47 g/mol
Exact Mass601.12
IUPAC Name[2-ethoxy-4-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)/C=C/c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C32H25Cl2N3O5/c1-2-41-29-18-22(12-16-28(29)42-32(40)24-15-14-23(33)19-26(24)34)20-35-37-31(39)25-10-6-7-11-27(25)36-30(38)17-13-21-8-4-3-5-9-21/h3-20H,2H2,1H3,(H,36,38)(H,37,39)/b17-13+,35-20-
InChIKeyJOBKSLRNVQYSPW-KKMCSIRKSA-N
XLogP7.03
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.47
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 126003202
[2-ethoxy-4-[(E)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 51060422
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540113
[4-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 6109352
[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 3528180
[4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4990186
[4-[(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4156019
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 6019671
[2-ethoxy-4-[[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3680852
[2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3697888
[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3860016
[2-ethoxy-4-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126002554

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-ethoxy-4-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126008229) is [2-ethoxy-4-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-ethoxy-4-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is CCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)/C=C/c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-ethoxy-4-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is JOBKSLRNVQYSPW-KKMCSIRKSA-N. The full InChI is InChI=1S/C32H25Cl2N3O5/c1-2-41-29-18-22(12-16-28(29)42-32(40)24-15-14-23(33)19-26(24)34)20-35-37-31(39)25-10-6-7-11-27(25)36-30(38)17-13-21-8-4-3-5-9-21/h3-20H,2H2,1H3,(H,36,38)(H,37,39)/b17-13+,35-20-.
What are the key properties of [2-ethoxy-4-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[2-ethoxy-4-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 602.47 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126008229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).