(2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate

C17H17NO6 — CID 8908166

IUPAC(2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)Oc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C17H17NO6/c1-22-14-7-3-12(4-8-14)5-10-17(19)24-16-11-13(18(20)21)6-9-15(16)23-2/h3-4,6-9,11H,5,10H2,1-2H3
InChIKeyLOTNNFBZMRQDHM-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.15
Rot. Bonds7

About (2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate

(2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate (PubChem CID 8908166) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate
PubChem CID8908166
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name(2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)Oc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C17H17NO6/c1-22-14-7-3-12(4-8-14)5-10-17(19)24-16-11-13(18(20)21)6-9-15(16)23-2/h3-4,6-9,11H,5,10H2,1-2H3
InChIKeyLOTNNFBZMRQDHM-UHFFFAOYSA-N
XLogP3.15
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.15
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 55770633
[4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate
CID 15536459
bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 22729889
(2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate
CID 624014
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760
(2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one
CID 7931835
N-[(6-methoxynaphthalen-2-yl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide
CID 8566464
(4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55340942
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 18919518
(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate
CID 60596786
(2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 8908616
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229339

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate?
The IUPAC name of (2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate (CID 8908166) is (2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for (2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)Oc2cc([N+](=O)[O-])ccc2OC)cc1.
What is the InChIKey of (2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate?
The InChIKey is LOTNNFBZMRQDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-22-14-7-3-12(4-8-14)5-10-17(19)24-16-11-13(18(20)21)6-9-15(16)23-2/h3-4,6-9,11H,5,10H2,1-2H3.
What are the key properties of (2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate?
(2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate has a molecular weight of 331.32 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 8908166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).