ethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate

C22H24N2O5 — CID 135468704

IUPACethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/CCCCc1ccccc1)=C(/O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H24N2O5/c1-2-29-22(26)19(21(25)18-13-6-7-14-20(18)24(27)28)16-23-15-9-8-12-17-10-4-3-5-11-17/h3-7,10-11,13-14,16,25H,2,8-9,12,15H2,1H3/b21-19+,23-16+
InChIKeyKPHXSDKORQVFIC-SVSODDHBSA-N
MW396.44 g/mol
LogP4.52
Rot. Bonds10

About ethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate

ethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate (PubChem CID 135468704) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate
PubChem CID135468704
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nameethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/CCCCc1ccccc1)=C(/O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H24N2O5/c1-2-29-22(26)19(21(25)18-13-6-7-14-20(18)24(27)28)16-23-15-9-8-12-17-10-4-3-5-11-17/h3-7,10-11,13-14,16,25H,2,8-9,12,15H2,1H3/b21-19+,23-16+
InChIKeyKPHXSDKORQVFIC-SVSODDHBSA-N
XLogP4.52
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate
CID 173103144
ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate
CID 159851693
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932
disodium;2-[(E)-4-ethoxy-1-oxido-3,4-dioxobut-1-enyl]-6-nitrophenolate
CID 154574459
diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate
CID 135538558
ethyl N-(2-nitrobenzoyl)carbamate
CID 154155950
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 137126504
ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate
CID 135580735
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate (CID 135468704) is ethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate is CCOC(=O)C(/C=N/CCCCc1ccccc1)=C(/O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate?
The InChIKey is KPHXSDKORQVFIC-SVSODDHBSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-2-29-22(26)19(21(25)18-13-6-7-14-20(18)24(27)28)16-23-15-9-8-12-17-10-4-3-5-11-17/h3-7,10-11,13-14,16,25H,2,8-9,12,15H2,1H3/b21-19+,23-16+.
What are the key properties of ethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate?
ethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate has a molecular weight of 396.44 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate is sourced from PubChem (CID 135468704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).