[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate

C27H27ClN2O5 — CID 3735265

IUPAC[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
SMILESCCCCOc1ccc(C(=O)NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3)c(OCC)c2)cc1
InChIInChI=1S/C27H27ClN2O5/c1-3-5-16-34-23-13-9-20(10-14-23)26(31)30-29-18-19-6-15-24(25(17-19)33-4-2)35-27(32)21-7-11-22(28)12-8-21/h6-15,17-18H,3-5,16H2,1-2H3,(H,30,31)
InChIKeyUNINLNQBUTWUSV-UHFFFAOYSA-N
MW494.98 g/mol
LogP5.90
Rot. Bonds11

About [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate

[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate (PubChem CID 3735265) has the molecular formula C27H27ClN2O5 and a molecular weight of 494.98 g/mol. Its IUPAC name is [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
PubChem CID3735265
Molecular FormulaC27H27ClN2O5
Molecular Weight494.98 g/mol
Exact Mass494.16
IUPAC Name[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
SMILESCCCCOc1ccc(C(=O)NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3)c(OCC)c2)cc1
InChIInChI=1S/C27H27ClN2O5/c1-3-5-16-34-23-13-9-20(10-14-23)26(31)30-29-18-19-6-15-24(25(17-19)33-4-2)35-27(32)21-7-11-22(28)12-8-21/h6-15,17-18H,3-5,16H2,1-2H3,(H,30,31)
InChIKeyUNINLNQBUTWUSV-UHFFFAOYSA-N
XLogP5.90
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 55.90
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)-[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6272067
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 5107096
[2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6114040
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3763073
4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 45054795
[2-ethoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5044572
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-propoxybenzoate
CID 3725894
[2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6872475
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3865239
[4-[(Z)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540117
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4061810
[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6092330

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate (CID 3735265) is [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate is CCCCOc1ccc(C(=O)NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3)c(OCC)c2)cc1.
What is the InChIKey of [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?
The InChIKey is UNINLNQBUTWUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O5/c1-3-5-16-34-23-13-9-20(10-14-23)26(31)30-29-18-19-6-15-24(25(17-19)33-4-2)35-27(32)21-7-11-22(28)12-8-21/h6-15,17-18H,3-5,16H2,1-2H3,(H,30,31).
What are the key properties of [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate has a molecular weight of 494.98 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 3735265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).