[1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethyl] 7-(diethylamino)-2-oxochromene-3-carboxylate

C24H23F3N2O8 — CID 101418318

IUPAC[1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethyl] 7-(diethylamino)-2-oxochromene-3-carboxylate
SMILESCCN(CC)c1ccc2cc(C(=O)OC(c3cc(OC)c(OC)cc3[N+](=O)[O-])C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C24H23F3N2O8/c1-5-28(6-2)14-8-7-13-9-16(22(30)36-18(13)10-14)23(31)37-21(24(25,26)27)15-11-19(34-3)20(35-4)12-17(15)29(32)33/h7-12,21H,5-6H2,1-4H3
InChIKeyMRMXZZSIDVZFQB-UHFFFAOYSA-N
MW524.45 g/mol
LogP5.03
Rot. Bonds9

About [1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethyl] 7-(diethylamino)-2-oxochromene-3-carboxylate

[1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethyl] 7-(diethylamino)-2-oxochromene-3-carboxylate (PubChem CID 101418318) has the molecular formula C24H23F3N2O8 and a molecular weight of 524.45 g/mol. Its IUPAC name is [1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethyl] 7-(diethylamino)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethyl] 7-(diethylamino)-2-oxochromene-3-carboxylate
PubChem CID101418318
Molecular FormulaC24H23F3N2O8
Molecular Weight524.45 g/mol
Exact Mass524.14
IUPAC Name[1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethyl] 7-(diethylamino)-2-oxochromene-3-carboxylate
SMILESCCN(CC)c1ccc2cc(C(=O)OC(c3cc(OC)c(OC)cc3[N+](=O)[O-])C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C24H23F3N2O8/c1-5-28(6-2)14-8-7-13-9-16(22(30)36-18(13)10-14)23(31)37-21(24(25,26)27)15-11-19(34-3)20(35-4)12-17(15)29(32)33/h7-12,21H,5-6H2,1-4H3
InChIKeyMRMXZZSIDVZFQB-UHFFFAOYSA-N
XLogP5.03
TPSA121.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 102079905
4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid
CID 157257055
12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid
CID 118604108
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
7-(diethylamino)-N-(2-methoxyethyl)-N-methyl-2-oxochromene-3-carboxamide
CID 54453751
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid
CID 87184011
[3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate
CID 146955476
7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide
CID 3231416
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one
CID 89098687
ethyl 7-nitro-2-oxochromene-3-carboxylate
CID 3027556
[7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate
CID 150284417

Frequently Asked Questions

What is the IUPAC name of [1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethyl] 7-(diethylamino)-2-oxochromene-3-carboxylate?
The IUPAC name of [1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethyl] 7-(diethylamino)-2-oxochromene-3-carboxylate (CID 101418318) is [1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethyl] 7-(diethylamino)-2-oxochromene-3-carboxylate.
What is the SMILES notation for [1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethyl] 7-(diethylamino)-2-oxochromene-3-carboxylate?
The canonical SMILES for [1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethyl] 7-(diethylamino)-2-oxochromene-3-carboxylate is CCN(CC)c1ccc2cc(C(=O)OC(c3cc(OC)c(OC)cc3[N+](=O)[O-])C(F)(F)F)c(=O)oc2c1.
What is the InChIKey of [1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethyl] 7-(diethylamino)-2-oxochromene-3-carboxylate?
The InChIKey is MRMXZZSIDVZFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O8/c1-5-28(6-2)14-8-7-13-9-16(22(30)36-18(13)10-14)23(31)37-21(24(25,26)27)15-11-19(34-3)20(35-4)12-17(15)29(32)33/h7-12,21H,5-6H2,1-4H3.
What are the key properties of [1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethyl] 7-(diethylamino)-2-oxochromene-3-carboxylate?
[1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethyl] 7-(diethylamino)-2-oxochromene-3-carboxylate has a molecular weight of 524.45 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethyl] 7-(diethylamino)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 101418318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).