[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate

C19H23N3O6 — CID 50898441

IUPAC[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate
SMILESCCCCC(=O)Oc1c(O)cc(/C=C(\C#N)C(=O)N(CC)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O6/c1-4-7-8-17(24)28-18-15(22(26)27)10-13(11-16(18)23)9-14(12-20)19(25)21(5-2)6-3/h9-11,23H,4-8H2,1-3H3/b14-9+
InChIKeyQIGGVGWOMHMLSD-NTEUORMPSA-N
MW389.41 g/mol
LogP3.17
Rot. Bonds9

About [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate

[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate (PubChem CID 50898441) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate
PubChem CID50898441
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate
SMILESCCCCC(=O)Oc1c(O)cc(/C=C(\C#N)C(=O)N(CC)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O6/c1-4-7-8-17(24)28-18-15(22(26)27)10-13(11-16(18)23)9-14(12-20)19(25)21(5-2)6-3/h9-11,23H,4-8H2,1-3H3/b14-9+
InChIKeyQIGGVGWOMHMLSD-NTEUORMPSA-N
XLogP3.17
TPSA133.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CID 4659568
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine
CID 25002353
[2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate
CID 11827362
[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-prop-1-en-2-yloxycarbonyloxyphenyl] prop-1-en-2-yl carbonate
CID 59720280
4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenolate;(Z)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;molecular iodine;triiodide
CID 160570672
[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate
CID 59720241
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate
CID 171370562
2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid
CID 69248923
[4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate
CID 69249029
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hexan-3-yl carbonate
CID 69404961
ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate
CID 25008543
benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate
CID 25009051

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate?
The IUPAC name of [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate (CID 50898441) is [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate?
The canonical SMILES for [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate is CCCCC(=O)Oc1c(O)cc(/C=C(\C#N)C(=O)N(CC)CC)cc1[N+](=O)[O-].
What is the InChIKey of [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate?
The InChIKey is QIGGVGWOMHMLSD-NTEUORMPSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-4-7-8-17(24)28-18-15(22(26)27)10-13(11-16(18)23)9-14(12-20)19(25)21(5-2)6-3/h9-11,23H,4-8H2,1-3H3/b14-9+.
What are the key properties of [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate?
[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate has a molecular weight of 389.41 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate is sourced from PubChem (CID 50898441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).