[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate

C24H24N2O5S — CID 6310668

IUPAC[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)c3cccs3)cc2OC)cc1
InChIInChI=1S/C24H24N2O5S/c1-3-4-13-30-19-10-8-18(9-11-19)24(28)31-20-12-7-17(15-21(20)29-2)16-25-26-23(27)22-6-5-14-32-22/h5-12,14-16H,3-4,13H2,1-2H3,(H,26,27)/b25-16-
InChIKeyDXRBAWKYIRHKLY-XYGWBWBKSA-N
MW452.53 g/mol
LogP4.92
Rot. Bonds10

About [2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate

[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate (PubChem CID 6310668) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
PubChem CID6310668
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)c3cccs3)cc2OC)cc1
InChIInChI=1S/C24H24N2O5S/c1-3-4-13-30-19-10-8-18(9-11-19)24(28)31-20-12-7-17(15-21(20)29-2)16-25-26-23(27)22-6-5-14-32-22/h5-12,14-16H,3-4,13H2,1-2H3,(H,26,27)/b25-16-
InChIKeyDXRBAWKYIRHKLY-XYGWBWBKSA-N
XLogP4.92
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.92
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-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4061810
[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] pyridine-4-carboxylate
CID 9211835
[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-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020753
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 51061998
[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6261178
[2-methoxy-4-[(tetradecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5020419
[2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
CID 171985527
[4-[(Z)-(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6151199

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate (CID 6310668) is [2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)c3cccs3)cc2OC)cc1.
What is the InChIKey of [2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate?
The InChIKey is DXRBAWKYIRHKLY-XYGWBWBKSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-3-4-13-30-19-10-8-18(9-11-19)24(28)31-20-12-7-17(15-21(20)29-2)16-25-26-23(27)22-6-5-14-32-22/h5-12,14-16H,3-4,13H2,1-2H3,(H,26,27)/b25-16-.
What are the key properties of [2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate?
[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate has a molecular weight of 452.53 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 6310668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).