[4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate

C33H31ClN2O6 — CID 3555400

IUPAC[4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccccc3OCc3ccc(Cl)cc3)cc2OC)cc1
InChIInChI=1S/C33H31ClN2O6/c1-3-4-19-40-27-16-12-25(13-17-27)33(38)42-30-18-11-24(20-31(30)39-2)21-35-36-32(37)28-7-5-6-8-29(28)41-22-23-9-14-26(34)15-10-23/h5-18,20-21H,3-4,19,22H2,1-2H3,(H,36,37)
InChIKeyHTXKIPNCXXLATH-UHFFFAOYSA-N
MW587.07 g/mol
LogP7.09
Rot. Bonds13

About [4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate

[4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate (PubChem CID 3555400) has the molecular formula C33H31ClN2O6 and a molecular weight of 587.07 g/mol. Its IUPAC name is [4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
PubChem CID3555400
Molecular FormulaC33H31ClN2O6
Molecular Weight587.07 g/mol
Exact Mass586.19
IUPAC Name[4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccccc3OCc3ccc(Cl)cc3)cc2OC)cc1
InChIInChI=1S/C33H31ClN2O6/c1-3-4-19-40-27-16-12-25(13-17-27)33(38)42-30-18-11-24(20-31(30)39-2)21-35-36-32(37)28-7-5-6-8-29(28)41-22-23-9-14-26(34)15-10-23/h5-18,20-21H,3-4,19,22H2,1-2H3,(H,36,37)
InChIKeyHTXKIPNCXXLATH-UHFFFAOYSA-N
XLogP7.09
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.07
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[4-[(Z)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6077288
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6272067
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 5107096
[4-[(Z)-[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6029142
[2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 6023227
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4061810
[4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6035159
[4-[(E)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060148
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 3735265
4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 45054795
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 6166221
[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 5198499

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?
The IUPAC name of [4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate (CID 3555400) is [4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?
The canonical SMILES for [4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccccc3OCc3ccc(Cl)cc3)cc2OC)cc1.
What is the InChIKey of [4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?
The InChIKey is HTXKIPNCXXLATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN2O6/c1-3-4-19-40-27-16-12-25(13-17-27)33(38)42-30-18-11-24(20-31(30)39-2)21-35-36-32(37)28-7-5-6-8-29(28)41-22-23-9-14-26(34)15-10-23/h5-18,20-21H,3-4,19,22H2,1-2H3,(H,36,37).
What are the key properties of [4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?
[4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate has a molecular weight of 587.07 g/mol, XLogP of 7.09, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate is sourced from PubChem (CID 3555400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).