[2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate

C22H23NO5 — CID 135464267

IUPAC[2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate
SMILESCCOC(=O)C(/C=N/c1ccccc1COC(=O)c1ccccc1)=C(\O)CC
InChIInChI=1S/C22H23NO5/c1-3-20(24)18(22(26)27-4-2)14-23-19-13-9-8-12-17(19)15-28-21(25)16-10-6-5-7-11-16/h5-14,24H,3-4,15H2,1-2H3/b20-18-,23-14+
InChIKeyLFZRMCUJXGDNLS-PBLQUVATSA-N
MW381.43 g/mol
LogP4.53
Rot. Bonds8

About [2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate

[2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate (PubChem CID 135464267) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate.

Molecular Properties

Compound Name[2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate
PubChem CID135464267
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name[2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate
SMILESCCOC(=O)C(/C=N/c1ccccc1COC(=O)c1ccccc1)=C(\O)CC
InChIInChI=1S/C22H23NO5/c1-3-20(24)18(22(26)27-4-2)14-23-19-13-9-8-12-17(19)15-28-21(25)16-10-6-5-7-11-16/h5-14,24H,3-4,15H2,1-2H3/b20-18-,23-14+
InChIKeyLFZRMCUJXGDNLS-PBLQUVATSA-N
XLogP4.53
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
CID 158970570
CID 158970570
methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate
CID 135410048
ethyl 2-(benzoyloxymethyl)-6-methoxybenzoate
CID 46735271
ethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)phenyl]iminomethyl]-3-hydroxyhex-2-enoate
CID 135454103
ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
CID 173301487
ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 137153411
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
ethyl benzoate;toluene
CID 23150750
chloroethane;ethyl benzoate
CID 91175503
ethyl (2Z)-2-hydroxyimino-2-phenylacetate
CID 15075005
ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate
CID 175585410

Frequently Asked Questions

What is the IUPAC name of [2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate?
The IUPAC name of [2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate (CID 135464267) is [2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate.
What is the SMILES notation for [2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate?
The canonical SMILES for [2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate is CCOC(=O)C(/C=N/c1ccccc1COC(=O)c1ccccc1)=C(\O)CC.
What is the InChIKey of [2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate?
The InChIKey is LFZRMCUJXGDNLS-PBLQUVATSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-20(24)18(22(26)27-4-2)14-23-19-13-9-8-12-17(19)15-28-21(25)16-10-6-5-7-11-16/h5-14,24H,3-4,15H2,1-2H3/b20-18-,23-14+.
What are the key properties of [2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate?
[2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate has a molecular weight of 381.43 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate is sourced from PubChem (CID 135464267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).