[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

C28H30N2O4 — CID 51061973

IUPAC[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C28H30N2O4/c1-5-18-33-24-16-10-22(11-17-24)27(32)34-25-14-6-20(7-15-25)19-29-30-26(31)21-8-12-23(13-9-21)28(2,3)4/h6-17,19H,5,18H2,1-4H3,(H,30,31)/b29-19+
InChIKeyYRGKSVRBCIDYRQ-VUTHCHCSSA-N
MW458.56 g/mol
LogP5.76
Rot. Bonds8

About [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (PubChem CID 51061973) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
PubChem CID51061973
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C28H30N2O4/c1-5-18-33-24-16-10-22(11-17-24)27(32)34-25-14-6-20(7-15-25)19-29-30-26(31)21-8-12-23(13-9-21)28(2,3)4/h6-17,19H,5,18H2,1-4H3,(H,30,31)/b29-19+
InChIKeyYRGKSVRBCIDYRQ-VUTHCHCSSA-N
XLogP5.76
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4077367
4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 51061998
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6047587
[4-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6011084
[4-[(Z)-(acetylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 6382908
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51062016
N-[(4-tert-butylphenyl)methylideneamino]-4-ethoxybenzamide
CID 4132757
N-[(Z)-(4-methylphenyl)methylideneamino]-4-propoxybenzamide
CID 92658946
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 6241876
[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6029290
2-(4-tert-butylphenoxy)-N-[(E)-(4-propoxyphenyl)methylideneamino]propanamide
CID 19208717

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The IUPAC name of [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (CID 51061973) is [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The canonical SMILES for [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The InChIKey is YRGKSVRBCIDYRQ-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-5-18-33-24-16-10-22(11-17-24)27(32)34-25-14-6-20(7-15-25)19-29-30-26(31)21-8-12-23(13-9-21)28(2,3)4/h6-17,19H,5,18H2,1-4H3,(H,30,31)/b29-19+.
What are the key properties of [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate has a molecular weight of 458.56 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is sourced from PubChem (CID 51061973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).