[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-prop-1-en-2-yloxycarbonyloxyphenyl] prop-1-en-2-yl carbonate

C22H23N3O9 — CID 59720280

IUPAC[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-prop-1-en-2-yloxycarbonyloxyphenyl] prop-1-en-2-yl carbonate
SMILESC=C(C)OC(=O)Oc1cc(/C=C(\C#N)C(=O)N(CC)CC)cc([N+](=O)[O-])c1OC(=O)OC(=C)C
InChIInChI=1S/C22H23N3O9/c1-7-24(8-2)20(26)16(12-23)9-15-10-17(25(29)30)19(34-22(28)32-14(5)6)18(11-15)33-21(27)31-13(3)4/h9-11H,3,5,7-8H2,1-2,4,6H3/b16-9+
InChIKeyBOFDERUTFQEBKI-CXUHLZMHSA-N
MW473.44 g/mol
LogP4.47
Rot. Bonds9

About [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-prop-1-en-2-yloxycarbonyloxyphenyl] prop-1-en-2-yl carbonate

[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-prop-1-en-2-yloxycarbonyloxyphenyl] prop-1-en-2-yl carbonate (PubChem CID 59720280) has the molecular formula C22H23N3O9 and a molecular weight of 473.44 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-prop-1-en-2-yloxycarbonyloxyphenyl] prop-1-en-2-yl carbonate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-prop-1-en-2-yloxycarbonyloxyphenyl] prop-1-en-2-yl carbonate
PubChem CID59720280
Molecular FormulaC22H23N3O9
Molecular Weight473.44 g/mol
Exact Mass473.14
IUPAC Name[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-prop-1-en-2-yloxycarbonyloxyphenyl] prop-1-en-2-yl carbonate
SMILESC=C(C)OC(=O)Oc1cc(/C=C(\C#N)C(=O)N(CC)CC)cc([N+](=O)[O-])c1OC(=O)OC(=C)C
InChIInChI=1S/C22H23N3O9/c1-7-24(8-2)20(26)16(12-23)9-15-10-17(25(29)30)19(34-22(28)32-14(5)6)18(11-15)33-21(27)31-13(3)4/h9-11H,3,5,7-8H2,1-2,4,6H3/b16-9+
InChIKeyBOFDERUTFQEBKI-CXUHLZMHSA-N
XLogP4.47
TPSA158.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate
CID 59720241
[4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate
CID 69249029
benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate
CID 25009051
[2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate
CID 11827362
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate
CID 91131695
2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid
CID 69248923
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate
CID 171370562
trisodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitro-2-oxidophenyl] phosphate
CID 10456442
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] 2-methylpentyl carbonate
CID 69406112
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hexan-3-yl carbonate
CID 69404961
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CID 4659568
ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate
CID 25008543

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-prop-1-en-2-yloxycarbonyloxyphenyl] prop-1-en-2-yl carbonate?
The IUPAC name of [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) is [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-prop-1-en-2-yloxycarbonyloxyphenyl] prop-1-en-2-yl carbonate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-prop-1-en-2-yloxycarbonyloxyphenyl] prop-1-en-2-yl carbonate?
The canonical SMILES for [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-prop-1-en-2-yloxycarbonyloxyphenyl] prop-1-en-2-yl carbonate is C=C(C)OC(=O)Oc1cc(/C=C(\C#N)C(=O)N(CC)CC)cc([N+](=O)[O-])c1OC(=O)OC(=C)C.
What is the InChIKey of [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-prop-1-en-2-yloxycarbonyloxyphenyl] prop-1-en-2-yl carbonate?
The InChIKey is BOFDERUTFQEBKI-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H23N3O9/c1-7-24(8-2)20(26)16(12-23)9-15-10-17(25(29)30)19(34-22(28)32-14(5)6)18(11-15)33-21(27)31-13(3)4/h9-11H,3,5,7-8H2,1-2,4,6H3/b16-9+.
What are the key properties of [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-prop-1-en-2-yloxycarbonyloxyphenyl] prop-1-en-2-yl carbonate?
[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-prop-1-en-2-yloxycarbonyloxyphenyl] prop-1-en-2-yl carbonate has a molecular weight of 473.44 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-prop-1-en-2-yloxycarbonyloxyphenyl] prop-1-en-2-yl carbonate is sourced from PubChem (CID 59720280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).