(3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate

C18H17NO7 — CID 2539649

IUPAC(3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17NO7/c1-12(20)14-6-7-16(17(9-14)24-2)25-11-18(21)26-10-13-4-3-5-15(8-13)19(22)23/h3-9H,10-11H2,1-2H3
InChIKeyCYROCCUABQWQKY-UHFFFAOYSA-N
MW359.33 g/mol
LogP2.93
Rot. Bonds8

About (3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate

(3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate (PubChem CID 2539649) has the molecular formula C18H17NO7 and a molecular weight of 359.33 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
PubChem CID2539649
Molecular FormulaC18H17NO7
Molecular Weight359.33 g/mol
Exact Mass359.10
IUPAC Name(3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17NO7/c1-12(20)14-6-7-16(17(9-14)24-2)25-11-18(21)26-10-13-4-3-5-15(8-13)19(22)23/h3-9H,10-11H2,1-2H3
InChIKeyCYROCCUABQWQKY-UHFFFAOYSA-N
XLogP2.93
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.93
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'}

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Related Compounds

1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
[2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539798
(4-nitrophenyl)methyl 2-(2-methoxyphenoxy)acetate
CID 8913485
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
(3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 5191268
3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 24677627
1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 53415495
(4-pyrazol-1-ylphenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 16571324
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
[2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8535299
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55479722

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate?
The IUPAC name of (3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate (CID 2539649) is (3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate?
The canonical SMILES for (3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate is COc1cc(C(C)=O)ccc1OCC(=O)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate?
The InChIKey is CYROCCUABQWQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7/c1-12(20)14-6-7-16(17(9-14)24-2)25-11-18(21)26-10-13-4-3-5-15(8-13)19(22)23/h3-9H,10-11H2,1-2H3.
What are the key properties of (3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate?
(3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate has a molecular weight of 359.33 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 2539649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).