ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate

C23H23NO8 — CID 1296035

IUPACethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(OCc3cc([N+](=O)[O-])ccc3OC)cc2oc1=O
InChIInChI=1S/C23H23NO8/c1-4-30-22(25)10-8-19-14(2)18-7-6-17(12-21(18)32-23(19)26)31-13-15-11-16(24(27)28)5-9-20(15)29-3/h5-7,9,11-12H,4,8,10,13H2,1-3H3
InChIKeyROFKJLOOHHYBIJ-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.09
Rot. Bonds9

About ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate

ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate (PubChem CID 1296035) has the molecular formula C23H23NO8 and a molecular weight of 441.44 g/mol. Its IUPAC name is ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate
PubChem CID1296035
Molecular FormulaC23H23NO8
Molecular Weight441.44 g/mol
Exact Mass441.14
IUPAC Nameethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(OCc3cc([N+](=O)[O-])ccc3OC)cc2oc1=O
InChIInChI=1S/C23H23NO8/c1-4-30-22(25)10-8-19-14(2)18-7-6-17(12-21(18)32-23(19)26)31-13-15-11-16(24(27)28)5-9-20(15)29-3/h5-7,9,11-12H,4,8,10,13H2,1-3H3
InChIKeyROFKJLOOHHYBIJ-UHFFFAOYSA-N
XLogP4.09
TPSA118.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate
CID 666172
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 2927077
2-(3-ethyl-4-methyl-2-oxochromen-7-yl)oxy-N-(4-nitrophenyl)acetamide
CID 2924556
3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 3340544
3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963500
ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate
CID 46689733
3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1332998
2-[(4-ethylphenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 60656846
7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride
CID 119569253

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate?
The IUPAC name of ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate (CID 1296035) is ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate?
The canonical SMILES for ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate is CCOC(=O)CCc1c(C)c2ccc(OCc3cc([N+](=O)[O-])ccc3OC)cc2oc1=O.
What is the InChIKey of ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate?
The InChIKey is ROFKJLOOHHYBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO8/c1-4-30-22(25)10-8-19-14(2)18-7-6-17(12-21(18)32-23(19)26)31-13-15-11-16(24(27)28)5-9-20(15)29-3/h5-7,9,11-12H,4,8,10,13H2,1-3H3.
What are the key properties of ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate?
ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate has a molecular weight of 441.44 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate is sourced from PubChem (CID 1296035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).