[4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate

C27H25N3O5 — CID 3669343

IUPAC[4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
SMILESCCc1ccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)C=Cc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C27H25N3O5/c1-3-19-9-13-22(14-10-19)29-26(32)27(33)30-28-18-21-11-15-23(24(17-21)34-2)35-25(31)16-12-20-7-5-4-6-8-20/h4-18H,3H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyMCDGXFNFCKJBPI-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.97
Rot. Bonds8

About [4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate

[4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate (PubChem CID 3669343) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is [4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
PubChem CID3669343
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name[4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
SMILESCCc1ccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)C=Cc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C27H25N3O5/c1-3-19-9-13-22(14-10-19)29-26(32)27(33)30-28-18-21-11-15-23(24(17-21)34-2)35-25(31)16-12-20-7-5-4-6-8-20/h4-18H,3H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyMCDGXFNFCKJBPI-UHFFFAOYSA-N
XLogP3.97
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-[[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 4230498
[4-[(acetylhydrazinylidene)methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 5015541
N-(4-ethylphenyl)-N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]oxamide
CID 8989089
5-[(Z)-[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxybenzoic acid
CID 8897925
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 51060495
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 3871529
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 4293152
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 3278536
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 3870684
[2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 129440523
N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-ethylphenyl)oxamide
CID 126176314

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate?
The IUPAC name of [4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate (CID 3669343) is [4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate is CCc1ccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)C=Cc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of [4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate?
The InChIKey is MCDGXFNFCKJBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-3-19-9-13-22(14-10-19)29-26(32)27(33)30-28-18-21-11-15-23(24(17-21)34-2)35-25(31)16-12-20-7-5-4-6-8-20/h4-18H,3H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of [4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate?
[4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate has a molecular weight of 471.51 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 3669343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).