[2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

C27H28N2O5 — CID 6023227

IUPAC[2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)c3ccccc3C)cc2OC)cc1
InChIInChI=1S/C27H28N2O5/c1-4-5-16-33-22-13-11-21(12-14-22)27(31)34-24-15-10-20(17-25(24)32-3)18-28-29-26(30)23-9-7-6-8-19(23)2/h6-15,17-18H,4-5,16H2,1-3H3,(H,29,30)/b28-18-
InChIKeyHYCIUGKLTOIIPF-VEILYXNESA-N
MW460.53 g/mol
LogP5.17
Rot. Bonds10

About [2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

[2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (PubChem CID 6023227) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
PubChem CID6023227
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name[2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)c3ccccc3C)cc2OC)cc1
InChIInChI=1S/C27H28N2O5/c1-4-5-16-33-22-13-11-21(12-14-22)27(31)34-24-15-10-20(17-25(24)32-3)18-28-29-26(30)23-9-7-6-8-19(23)2/h6-15,17-18H,4-5,16H2,1-3H3,(H,29,30)/b28-18-
InChIKeyHYCIUGKLTOIIPF-VEILYXNESA-N
XLogP5.17
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6029142
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4061810
[2-ethoxy-4-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4984343
[4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 3555400
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6272067
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 5107096
[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6310668
[4-[(Z)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6077288
[2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6186263
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020753
[2-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 45054704
[2-ethoxy-4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3320878

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (CID 6023227) is [2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)c3ccccc3C)cc2OC)cc1.
What is the InChIKey of [2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The InChIKey is HYCIUGKLTOIIPF-VEILYXNESA-N. The full InChI is InChI=1S/C27H28N2O5/c1-4-5-16-33-22-13-11-21(12-14-22)27(31)34-24-15-10-20(17-25(24)32-3)18-28-29-26(30)23-9-7-6-8-19(23)2/h6-15,17-18H,4-5,16H2,1-3H3,(H,29,30)/b28-18-.
What are the key properties of [2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
[2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate has a molecular weight of 460.53 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 6023227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).