1-ethoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-[hydroxy(oxido)amino]-4-nitrophenyl]-2-(2-phenylhydrazinyl)ethenolate

C20H22N4O8-2 — CID 163122597

IUPAC1-ethoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-[hydroxy(oxido)amino]-4-nitrophenyl]-2-(2-phenylhydrazinyl)ethenolate
SMILESCCOC(=O)Cc1cc(C(NNc2ccccc2)=C([O-])OCC)c(N([O-])O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N4O8/c1-3-31-18(25)11-13-10-15(17(24(29)30)12-16(13)23(27)28)19(20(26)32-4-2)22-21-14-8-6-5-7-9-14/h5-10,12,21-22,26,29H,3-4,11H2,1-2H3/q-1/p-1
InChIKeyPDGWXHQONSRLAO-UHFFFAOYSA-M
MW446.42 g/mol
LogP2.03
Rot. Bonds11

About 1-ethoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-[hydroxy(oxido)amino]-4-nitrophenyl]-2-(2-phenylhydrazinyl)ethenolate

1-ethoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-[hydroxy(oxido)amino]-4-nitrophenyl]-2-(2-phenylhydrazinyl)ethenolate (PubChem CID 163122597) has the molecular formula C20H22N4O8-2 and a molecular weight of 446.42 g/mol. Its IUPAC name is 1-ethoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-[hydroxy(oxido)amino]-4-nitrophenyl]-2-(2-phenylhydrazinyl)ethenolate.

Molecular Properties

Compound Name1-ethoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-[hydroxy(oxido)amino]-4-nitrophenyl]-2-(2-phenylhydrazinyl)ethenolate
PubChem CID163122597
Molecular FormulaC20H22N4O8-2
Molecular Weight446.42 g/mol
Exact Mass446.14
IUPAC Name1-ethoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-[hydroxy(oxido)amino]-4-nitrophenyl]-2-(2-phenylhydrazinyl)ethenolate
SMILESCCOC(=O)Cc1cc(C(NNc2ccccc2)=C([O-])OCC)c(N([O-])O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N4O8/c1-3-31-18(25)11-13-10-15(17(24(29)30)12-16(13)23(27)28)19(20(26)32-4-2)22-21-14-8-6-5-7-9-14/h5-10,12,21-22,26,29H,3-4,11H2,1-2H3/q-1/p-1
InChIKeyPDGWXHQONSRLAO-UHFFFAOYSA-M
XLogP2.03
TPSA172.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
2,6-bis(ethoxymethyl)-4-(2-phenylhydrazinyl)phenol;nitromethane
CID 123930582
ethyl 2-(5-formyl-4-methyl-2-nitrophenyl)acetate
CID 171010563
ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
CID 15892658
ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate
CID 171013470
ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate
CID 134655507
ethyl 5-nitro-2-(2-phenylhydrazinyl)benzoate
CID 125464465
ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate
CID 134633097
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
ethyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-nitrophenyl]acetate
CID 171017336
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-[hydroxy(oxido)amino]-4-nitrophenyl]-2-(2-phenylhydrazinyl)ethenolate?
The IUPAC name of 1-ethoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-[hydroxy(oxido)amino]-4-nitrophenyl]-2-(2-phenylhydrazinyl)ethenolate (CID 163122597) is 1-ethoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-[hydroxy(oxido)amino]-4-nitrophenyl]-2-(2-phenylhydrazinyl)ethenolate.
What is the SMILES notation for 1-ethoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-[hydroxy(oxido)amino]-4-nitrophenyl]-2-(2-phenylhydrazinyl)ethenolate?
The canonical SMILES for 1-ethoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-[hydroxy(oxido)amino]-4-nitrophenyl]-2-(2-phenylhydrazinyl)ethenolate is CCOC(=O)Cc1cc(C(NNc2ccccc2)=C([O-])OCC)c(N([O-])O)cc1[N+](=O)[O-].
What is the InChIKey of 1-ethoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-[hydroxy(oxido)amino]-4-nitrophenyl]-2-(2-phenylhydrazinyl)ethenolate?
The InChIKey is PDGWXHQONSRLAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N4O8/c1-3-31-18(25)11-13-10-15(17(24(29)30)12-16(13)23(27)28)19(20(26)32-4-2)22-21-14-8-6-5-7-9-14/h5-10,12,21-22,26,29H,3-4,11H2,1-2H3/q-1/p-1.
What are the key properties of 1-ethoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-[hydroxy(oxido)amino]-4-nitrophenyl]-2-(2-phenylhydrazinyl)ethenolate?
1-ethoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-[hydroxy(oxido)amino]-4-nitrophenyl]-2-(2-phenylhydrazinyl)ethenolate has a molecular weight of 446.42 g/mol, XLogP of 2.03, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-[hydroxy(oxido)amino]-4-nitrophenyl]-2-(2-phenylhydrazinyl)ethenolate is sourced from PubChem (CID 163122597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).