methyl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate

C19H15NO7 — CID 2937595

IUPACmethyl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate
SMILESCOC(=O)C(C)Oc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1
InChIInChI=1S/C19H15NO7/c1-11(19(22)25-2)26-14-6-7-15-16(10-18(21)27-17(15)9-14)12-4-3-5-13(8-12)20(23)24/h3-11H,1-2H3
InChIKeyBHAKCDFPPMVMTL-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.31
Rot. Bonds5

About methyl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate

methyl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate (PubChem CID 2937595) has the molecular formula C19H15NO7 and a molecular weight of 369.33 g/mol. Its IUPAC name is methyl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate
PubChem CID2937595
Molecular FormulaC19H15NO7
Molecular Weight369.33 g/mol
Exact Mass369.08
IUPAC Namemethyl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate
SMILESCOC(=O)C(C)Oc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1
InChIInChI=1S/C19H15NO7/c1-11(19(22)25-2)26-14-6-7-15-16(10-18(21)27-17(15)9-14)12-4-3-5-13(8-12)20(23)24/h3-11H,1-2H3
InChIKeyBHAKCDFPPMVMTL-UHFFFAOYSA-N
XLogP3.31
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.31
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

ethyl [(4-methyl-6-nitro-2-oxo-2H-chromen-7-yl)oxy]acetate
CID 734975
3,4-Dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 939812
4-Methyl-7-(4-nitro-2-(trifluoromethyl)phenoxy)-2H-chromen-2-one
CID 1323001
7-hydroxy-4-(4-nitrophenyl)-2H-chromen-2-one
CID 5682293
(3,4-Dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate
CID 10339427
4-Methyl-3-(3-nitrobenzyl)-2-oxo-2h-chromen-7-yl dimethylcarbamate
CID 59139251
2-[4,8-Dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid
CID 153356316
3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
CID 2274268
4-Methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one
CID 894515
3-(4-Nitro-benzyloxy)-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
CID 997475
Ethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate
CID 1295508
Ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate
CID 1296035

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate?
The IUPAC name of methyl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate (CID 2937595) is methyl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate.
What is the SMILES notation for methyl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate?
The canonical SMILES for methyl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate is COC(=O)C(C)Oc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1.
What is the InChIKey of methyl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate?
The InChIKey is BHAKCDFPPMVMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO7/c1-11(19(22)25-2)26-14-6-7-15-16(10-18(21)27-17(15)9-14)12-4-3-5-13(8-12)20(23)24/h3-11H,1-2H3.
What are the key properties of methyl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate?
methyl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate has a molecular weight of 369.33 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate is sourced from PubChem (CID 2937595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).