[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C25H23ClN2O4 — CID 6298562

IUPAC[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCCCCOc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C25H23ClN2O4/c1-2-3-16-31-20-14-10-19(11-15-20)24(29)28-27-17-18-8-12-21(13-9-18)32-25(30)22-6-4-5-7-23(22)26/h4-15,17H,2-3,16H2,1H3,(H,28,29)/b27-17-
InChIKeyWSNIPLNFZUOOMC-PKAZHMFMSA-N
MW450.92 g/mol
LogP5.50
Rot. Bonds9

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

[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 6298562) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is [4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID6298562
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCCCCOc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C25H23ClN2O4/c1-2-3-16-31-20-14-10-19(11-15-20)24(29)28-27-17-18-8-12-21(13-9-18)32-25(30)22-6-4-5-7-23(22)26/h4-15,17H,2-3,16H2,1H3,(H,28,29)/b27-17-
InChIKeyWSNIPLNFZUOOMC-PKAZHMFMSA-N
XLogP5.50
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6061820
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6047587
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4077367
[4-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6031077
2-chloro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7782249
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 98298432
[4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5070011
4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717
[4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6109937
[4-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6011084
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 6241876
[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6029290

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 6298562) is [4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is CCCCOc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1.
What is the InChIKey of [4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is WSNIPLNFZUOOMC-PKAZHMFMSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-2-3-16-31-20-14-10-19(11-15-20)24(29)28-27-17-18-8-12-21(13-9-18)32-25(30)22-6-4-5-7-23(22)26/h4-15,17H,2-3,16H2,1H3,(H,28,29)/b27-17-.
What are the key properties of [4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 450.92 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 6298562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).