[4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C25H22N2O4 — CID 3526997

IUPAC[4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESC=CCOc1ccc(C(=O)NN=Cc2ccc(OC(=O)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C25H22N2O4/c1-3-15-30-22-13-9-20(10-14-22)24(28)27-26-17-19-7-11-23(12-8-19)31-25(29)21-6-4-5-18(2)16-21/h3-14,16-17H,1,15H2,2H3,(H,27,28)
InChIKeyFUWFRYAFAOQHLZ-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.54
Rot. Bonds8

About [4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 3526997) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is [4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID3526997
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name[4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESC=CCOc1ccc(C(=O)NN=Cc2ccc(OC(=O)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C25H22N2O4/c1-3-15-30-22-13-9-20(10-14-22)24(28)27-26-17-19-7-11-23(12-8-19)31-25(29)21-6-4-5-18(2)16-21/h3-14,16-17H,1,15H2,2H3,(H,27,28)
InChIKeyFUWFRYAFAOQHLZ-UHFFFAOYSA-N
XLogP4.54
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]phenyl] 3-methylbenzoate
CID 4244003
4-prop-2-enoxy-N-[[4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 4926312
[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4071128
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3098495
N-(benzylideneamino)-4-prop-2-enoxybenzamide
CID 4925725
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 3379561
[4-[(Z)-[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6115360
[4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3554091
[4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 45054745
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-prop-2-enoxybenzamide
CID 135588976
N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 45054949
4-[(4-methylphenyl)methoxy]-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 51061114

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 3526997) is [4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate is C=CCOc1ccc(C(=O)NN=Cc2ccc(OC(=O)c3cccc(C)c3)cc2)cc1.
What is the InChIKey of [4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is FUWFRYAFAOQHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-3-15-30-22-13-9-20(10-14-22)24(28)27-26-17-19-7-11-23(12-8-19)31-25(29)21-6-4-5-18(2)16-21/h3-14,16-17H,1,15H2,2H3,(H,27,28).
What are the key properties of [4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 414.46 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 3526997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).