7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one

C19H17NO6 — CID 7931803

IUPAC7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one
SMILESCCc1ccc2c(COc3cc([N+](=O)[O-])ccc3OC)cc(=O)oc2c1
InChIInChI=1S/C19H17NO6/c1-3-12-4-6-15-13(9-19(21)26-17(15)8-12)11-25-18-10-14(20(22)23)5-7-16(18)24-2/h4-10H,3,11H2,1-2H3
InChIKeyYXJMBIKNNXQTOX-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.85
Rot. Bonds6

About 7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one

7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one (PubChem CID 7931803) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one.

Molecular Properties

Compound Name7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one
PubChem CID7931803
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one
SMILESCCc1ccc2c(COc3cc([N+](=O)[O-])ccc3OC)cc(=O)oc2c1
InChIInChI=1S/C19H17NO6/c1-3-12-4-6-15-13(9-19(21)26-17(15)8-12)11-25-18-10-14(20(22)23)5-7-16(18)24-2/h4-10H,3,11H2,1-2H3
InChIKeyYXJMBIKNNXQTOX-UHFFFAOYSA-N
XLogP3.85
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 7816839
4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile
CID 7757377
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one
CID 7991301
4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one
CID 7815926
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one
CID 1324405
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylchromen-2-one
CID 2913583
(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528
4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one
CID 7473378
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18228106
2-[(4-ethylphenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 60656846

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one?
The IUPAC name of 7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one (CID 7931803) is 7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one.
What is the SMILES notation for 7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one?
The canonical SMILES for 7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one is CCc1ccc2c(COc3cc([N+](=O)[O-])ccc3OC)cc(=O)oc2c1.
What is the InChIKey of 7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one?
The InChIKey is YXJMBIKNNXQTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-3-12-4-6-15-13(9-19(21)26-17(15)8-12)11-25-18-10-14(20(22)23)5-7-16(18)24-2/h4-10H,3,11H2,1-2H3.
What are the key properties of 7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one?
7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one has a molecular weight of 355.35 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one is sourced from PubChem (CID 7931803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).