(4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate

C17H17NO7 — CID 8886693

IUPAC(4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate
SMILESCCOc1ccc(OC(=O)COc2ccc(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO7/c1-3-23-12-4-6-13(7-5-12)25-17(19)11-24-16-9-8-14(22-2)10-15(16)18(20)21/h4-10H,3,11H2,1-2H3
InChIKeyGIFMWFVZLAVWHD-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.99
Rot. Bonds8

About (4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate

(4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate (PubChem CID 8886693) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is (4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate
PubChem CID8886693
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Name(4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate
SMILESCCOc1ccc(OC(=O)COc2ccc(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO7/c1-3-23-12-4-6-13(7-5-12)25-17(19)11-24-16-9-8-14(22-2)10-15(16)18(20)21/h4-10H,3,11H2,1-2H3
InChIKeyGIFMWFVZLAVWHD-UHFFFAOYSA-N
XLogP2.99
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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) propanoate
CID 58225888
N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 35965140
N-butan-2-yl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 78487834
2-(4-methoxy-2-nitrophenoxy)-N,N-bis(prop-2-enyl)acetamide
CID 78765507
2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol
CID 103073654
N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 87018691
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine
CID 64574065
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone
CID 7473290
N-[(2R)-heptan-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 9338696
methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate
CID 30122444
(4-ethoxyphenyl) 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 18284889

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate?
The IUPAC name of (4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate (CID 8886693) is (4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate.
What is the SMILES notation for (4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate?
The canonical SMILES for (4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate is CCOc1ccc(OC(=O)COc2ccc(OC)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate?
The InChIKey is GIFMWFVZLAVWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7/c1-3-23-12-4-6-13(7-5-12)25-17(19)11-24-16-9-8-14(22-2)10-15(16)18(20)21/h4-10H,3,11H2,1-2H3.
What are the key properties of (4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate?
(4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate has a molecular weight of 347.32 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate is sourced from PubChem (CID 8886693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).