[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate

C33H28Cl2N2O7 — CID 6058007

IUPAC[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
SMILESCCCCOc1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H28Cl2N2O7/c1-2-3-18-41-27-14-16-28(17-15-27)42-21-31(38)37-36-20-24-8-13-29(43-32(39)22-4-9-25(34)10-5-22)19-30(24)44-33(40)23-6-11-26(35)12-7-23/h4-17,19-20H,2-3,18,21H2,1H3,(H,37,38)/b36-20-
InChIKeyXGVUPKZOWBETNG-QJOVZPHJSA-N
MW635.50 g/mol
LogP7.14
Rot. Bonds13

About [4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate

[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate (PubChem CID 6058007) has the molecular formula C33H28Cl2N2O7 and a molecular weight of 635.50 g/mol. Its IUPAC name is [4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
PubChem CID6058007
Molecular FormulaC33H28Cl2N2O7
Molecular Weight635.50 g/mol
Exact Mass634.13
IUPAC Name[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
SMILESCCCCOc1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H28Cl2N2O7/c1-2-3-18-41-27-14-16-28(17-15-27)42-21-31(38)37-36-20-24-8-13-29(43-32(39)22-4-9-25(34)10-5-22)19-30(24)44-33(40)23-6-11-26(35)12-7-23/h4-17,19-20H,2-3,18,21H2,1H3,(H,37,38)/b36-20-
InChIKeyXGVUPKZOWBETNG-QJOVZPHJSA-N
XLogP7.14
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.50
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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

[3-(4-chlorobenzoyl)oxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6027022
[4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3439612
[4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5214777
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4166243
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 5190065
[3-benzoyloxy-4-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6265022
[4-[[[2-(4-propylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3412337
[4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3267651
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 4079306
[3-benzoyloxy-4-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] benzoate
CID 6115923
[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5112810
[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 45055304

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate (CID 6058007) is [4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate is CCCCOc1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate?
The InChIKey is XGVUPKZOWBETNG-QJOVZPHJSA-N. The full InChI is InChI=1S/C33H28Cl2N2O7/c1-2-3-18-41-27-14-16-28(17-15-27)42-21-31(38)37-36-20-24-8-13-29(43-32(39)22-4-9-25(34)10-5-22)19-30(24)44-33(40)23-6-11-26(35)12-7-23/h4-17,19-20H,2-3,18,21H2,1H3,(H,37,38)/b36-20-.
What are the key properties of [4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate?
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate has a molecular weight of 635.50 g/mol, XLogP of 7.14, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 6058007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).