(7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate

C24H24N2O6 — CID 46794261

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESCCc1ccc2c(COC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)cc(=O)oc2c1
InChIInChI=1S/C24H24N2O6/c1-2-16-7-8-19-18(14-23(27)32-22(19)13-16)15-31-24(28)17-9-11-25(12-10-17)20-5-3-4-6-21(20)26(29)30/h3-8,13-14,17H,2,9-12,15H2,1H3
InChIKeyXELZSVJHZFMQHB-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.22
Rot. Bonds6

About (7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate

(7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 46794261) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
PubChem CID46794261
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESCCc1ccc2c(COC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)cc(=O)oc2c1
InChIInChI=1S/C24H24N2O6/c1-2-16-7-8-19-18(14-23(27)32-22(19)13-16)15-31-24(28)17-9-11-25(12-10-17)20-5-3-4-6-21(20)26(29)30/h3-8,13-14,17H,2,9-12,15H2,1H3
InChIKeyXELZSVJHZFMQHB-UHFFFAOYSA-N
XLogP4.22
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794243
(3-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835650
(7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524471
[4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 55975173
(3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3970399
(7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3651225
[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835597
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 39964339
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 31660979
(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55327051
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate (CID 46794261) is (7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate is CCc1ccc2c(COC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is XELZSVJHZFMQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-2-16-7-8-19-18(14-23(27)32-22(19)13-16)15-31-24(28)17-9-11-25(12-10-17)20-5-3-4-6-21(20)26(29)30/h3-8,13-14,17H,2,9-12,15H2,1H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate?
(7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 436.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 46794261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).