(7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate

C22H20N2O8 — CID 3651225

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESCOc1ccc2c(COC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc(=O)oc2c1
InChIInChI=1S/C22H20N2O8/c1-29-16-3-4-17-15(11-21(25)32-20(17)12-16)13-31-22(26)14-2-5-18(19(10-14)24(27)28)23-6-8-30-9-7-23/h2-5,10-12H,6-9,13H2,1H3
InChIKeyGXNBMTGTRHKFPI-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.90
Rot. Bonds6

About (7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate

(7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 3651225) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID3651225
Molecular FormulaC22H20N2O8
Molecular Weight440.41 g/mol
Exact Mass440.12
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESCOc1ccc2c(COC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc(=O)oc2c1
InChIInChI=1S/C22H20N2O8/c1-29-16-3-4-17-15(11-21(25)32-20(17)12-16)13-31-22(26)14-2-5-18(19(10-14)24(27)28)23-6-8-30-9-7-23/h2-5,10-12H,6-9,13H2,1H3
InChIKeyGXNBMTGTRHKFPI-UHFFFAOYSA-N
XLogP2.90
TPSA121.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.90
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-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 5001156
(7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 5163874
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378437
(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3948921
(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 7890013
(3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3970399
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630195
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
(7-methoxy-2-oxochromen-4-yl)methyl quinoxaline-6-carboxylate
CID 7676822
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate (CID 3651225) is (7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate is COc1ccc2c(COC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is GXNBMTGTRHKFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O8/c1-29-16-3-4-17-15(11-21(25)32-20(17)12-16)13-31-22(26)14-2-5-18(19(10-14)24(27)28)23-6-8-30-9-7-23/h2-5,10-12H,6-9,13H2,1H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
(7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 440.41 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 3651225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).