ethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate

C21H21NO6 — CID 10596116

IUPACethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(C(=O)c2ccc(OC)c(C)c2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21NO6/c1-4-28-21(24)19-17(13-6-5-7-15(11-13)22(25)26)18(19)20(23)14-8-9-16(27-3)12(2)10-14/h5-11,17-19H,4H2,1-3H3
InChIKeySGYHXHOPRNPXLE-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.69
Rot. Bonds7

About ethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate

ethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate (PubChem CID 10596116) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is ethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate
PubChem CID10596116
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Nameethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(C(=O)c2ccc(OC)c(C)c2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21NO6/c1-4-28-21(24)19-17(13-6-5-7-15(11-13)22(25)26)18(19)20(23)14-8-9-16(27-3)12(2)10-14/h5-11,17-19H,4H2,1-3H3
InChIKeySGYHXHOPRNPXLE-UHFFFAOYSA-N
XLogP3.69
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009
diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 1308087
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40909683
[1-[2-(diethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 3352305
diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate
CID 139068029
ethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000641
1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 53415495
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 71470887

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate (CID 10596116) is ethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate is CCOC(=O)C1C(C(=O)c2ccc(OC)c(C)c2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate?
The InChIKey is SGYHXHOPRNPXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-4-28-21(24)19-17(13-6-5-7-15(11-13)22(25)26)18(19)20(23)14-8-9-16(27-3)12(2)10-14/h5-11,17-19H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate?
ethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 10596116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).