ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate

C21H22N2O5 — CID 171980297

IUPACethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate
SMILESCCOC(=O)C(/C=N\NC(=O)c1ccc(OCc2ccccc2)cc1)=C(/C)O
InChIInChI=1S/C21H22N2O5/c1-3-27-21(26)19(15(2)24)13-22-23-20(25)17-9-11-18(12-10-17)28-14-16-7-5-4-6-8-16/h4-13,24H,3,14H2,1-2H3,(H,23,25)/b19-15-,22-13-
InChIKeyJPXQYCQRRJWBNT-NLBXOSMASA-N
MW382.42 g/mol
LogP3.38
Rot. Bonds8

About ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate

ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate (PubChem CID 171980297) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate
PubChem CID171980297
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate
SMILESCCOC(=O)C(/C=N\NC(=O)c1ccc(OCc2ccccc2)cc1)=C(/C)O
InChIInChI=1S/C21H22N2O5/c1-3-27-21(26)19(15(2)24)13-22-23-20(25)17-9-11-18(12-10-17)28-14-16-7-5-4-6-8-16/h4-13,24H,3,14H2,1-2H3,(H,23,25)/b19-15-,22-13-
InChIKeyJPXQYCQRRJWBNT-NLBXOSMASA-N
XLogP3.38
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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'}

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Related Compounds

ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 137153411
ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 135440907
N-[(Z)-benzylideneamino]-4-phenylmethoxybenzamide
CID 5401763
N-[(2-methylphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932964
N-[(4-methylphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932926
N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658826
4-methoxy-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 584913
N-[(3-methylphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932966
N-[(5-methylthiophen-2-yl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932924
ethyl (E)-3-(2-fluoroanilino)-2-(4-phenylmethoxyphenyl)prop-2-enoate
CID 56680173
4-phenylmethoxy-N-propylbenzamide
CID 4958389
4-chloro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6117105

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate?
The IUPAC name of ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate (CID 171980297) is ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate is CCOC(=O)C(/C=N\NC(=O)c1ccc(OCc2ccccc2)cc1)=C(/C)O.
What is the InChIKey of ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate?
The InChIKey is JPXQYCQRRJWBNT-NLBXOSMASA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-27-21(26)19(15(2)24)13-22-23-20(25)17-9-11-18(12-10-17)28-14-16-7-5-4-6-8-16/h4-13,24H,3,14H2,1-2H3,(H,23,25)/b19-15-,22-13-.
What are the key properties of ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate?
ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate has a molecular weight of 382.42 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate is sourced from PubChem (CID 171980297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).