1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate

C13H15NO7 — CID 168846436

IUPAC1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H15NO7/c1-4-21-13(16)11(12(15)20-3)8-5-6-9(14(17)18)10(7-8)19-2/h5-7,11H,4H2,1-3H3
InChIKeyYGESMTAAKKCXHQ-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.42
Rot. Bonds6

About 1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate

1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate (PubChem CID 168846436) has the molecular formula C13H15NO7 and a molecular weight of 297.26 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
PubChem CID168846436
Molecular FormulaC13H15NO7
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H15NO7/c1-4-21-13(16)11(12(15)20-3)8-5-6-9(14(17)18)10(7-8)19-2/h5-7,11H,4H2,1-3H3
InChIKeyYGESMTAAKKCXHQ-UHFFFAOYSA-N
XLogP1.42
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate
CID 59771304
2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 134655858
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate
CID 42656821
N-hexan-3-yl-3-methoxy-4-nitroaniline
CID 63671484
methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate
CID 134307322
2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 137477444
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate
CID 58017631

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate (CID 168846436) is 1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate is CCOC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate?
The InChIKey is YGESMTAAKKCXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7/c1-4-21-13(16)11(12(15)20-3)8-5-6-9(14(17)18)10(7-8)19-2/h5-7,11H,4H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate?
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate has a molecular weight of 297.26 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate is sourced from PubChem (CID 168846436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).