[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate

C23H29N3O7 — CID 25008883

IUPAC[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate
SMILESCCN(CC)C(=O)/C(C#N)=C/c1cc(OC(=O)OC2CC(C)CCC2C)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H29N3O7/c1-5-25(6-2)22(28)17(13-24)10-16-11-18(26(30)31)21(27)20(12-16)33-23(29)32-19-9-14(3)7-8-15(19)4/h10-12,14-15,19,27H,5-9H2,1-4H3/b17-10+
InChIKeyQXFXAULOSILNMH-LICLKQGHSA-N
MW459.50 g/mol
LogP4.42
Rot. Bonds7

About [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate

[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate (PubChem CID 25008883) has the molecular formula C23H29N3O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate.

Molecular Properties

Compound Name[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate
PubChem CID25008883
Molecular FormulaC23H29N3O7
Molecular Weight459.50 g/mol
Exact Mass459.20
IUPAC Name[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate
SMILESCCN(CC)C(=O)/C(C#N)=C/c1cc(OC(=O)OC2CC(C)CCC2C)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H29N3O7/c1-5-25(6-2)22(28)17(13-24)10-16-11-18(26(30)31)21(27)20(12-16)33-23(29)32-19-9-14(3)7-8-15(19)4/h10-12,14-15,19,27H,5-9H2,1-4H3/b17-10+
InChIKeyQXFXAULOSILNMH-LICLKQGHSA-N
XLogP4.42
TPSA143.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

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] hexan-3-yl carbonate
CID 69404961
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate
CID 91131695
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] 2-methylpentyl carbonate
CID 69406112
ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate
CID 25008543
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate
CID 171370562
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CID 4659568
dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate
CID 59720284
[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate
CID 59720271
[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate
CID 143593409
octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate
CID 69249538
[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

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate?
The IUPAC name of [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate (CID 25008883) is [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate.
What is the SMILES notation for [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate?
The canonical SMILES for [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate is CCN(CC)C(=O)/C(C#N)=C/c1cc(OC(=O)OC2CC(C)CCC2C)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate?
The InChIKey is QXFXAULOSILNMH-LICLKQGHSA-N. The full InChI is InChI=1S/C23H29N3O7/c1-5-25(6-2)22(28)17(13-24)10-16-11-18(26(30)31)21(27)20(12-16)33-23(29)32-19-9-14(3)7-8-15(19)4/h10-12,14-15,19,27H,5-9H2,1-4H3/b17-10+.
What are the key properties of [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate?
[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate has a molecular weight of 459.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate is sourced from PubChem (CID 25008883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).