[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

C29H32N2O5 — CID 4077367

IUPAC[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)NN=Cc2ccc(OC(=O)c3ccc(OCCCC)cc3)cc2)cc1
InChIInChI=1S/C29H32N2O5/c1-3-5-19-34-25-15-9-23(10-16-25)28(32)31-30-21-22-7-13-27(14-8-22)36-29(33)24-11-17-26(18-12-24)35-20-6-4-2/h7-18,21H,3-6,19-20H2,1-2H3,(H,31,32)
InChIKeyZGBRQMYWNLZUSC-UHFFFAOYSA-N
MW488.58 g/mol
LogP6.03
Rot. Bonds13

About [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (PubChem CID 4077367) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
PubChem CID4077367
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)NN=Cc2ccc(OC(=O)c3ccc(OCCCC)cc3)cc2)cc1
InChIInChI=1S/C29H32N2O5/c1-3-5-19-34-25-15-9-23(10-16-25)28(32)31-30-21-22-7-13-27(14-8-22)36-29(33)24-11-17-26(18-12-24)35-20-6-4-2/h7-18,21H,3-6,19-20H2,1-2H3,(H,31,32)
InChIKeyZGBRQMYWNLZUSC-UHFFFAOYSA-N
XLogP6.03
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.03
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)-(benzoylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6047587
[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6029290
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 51061973
4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6298562
[4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 4077359
[4-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6011084
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 6241876
[4-[(Z)-(acetylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 6382908
[4-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6154527
[4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 45054603
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3591748

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (CID 4077367) is [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)NN=Cc2ccc(OC(=O)c3ccc(OCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The InChIKey is ZGBRQMYWNLZUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-3-5-19-34-25-15-9-23(10-16-25)28(32)31-30-21-22-7-13-27(14-8-22)36-29(33)24-11-17-26(18-12-24)35-20-6-4-2/h7-18,21H,3-6,19-20H2,1-2H3,(H,31,32).
What are the key properties of [4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate has a molecular weight of 488.58 g/mol, XLogP of 6.03, 13 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]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 4077367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).