1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone

C17H16ClNO5 — CID 35796656

IUPAC1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H16ClNO5/c1-3-23-16-6-4-12(11(2)20)8-13(16)10-24-17-7-5-14(19(21)22)9-15(17)18/h4-9H,3,10H2,1-2H3
InChIKeyZWUFFRZHEPMHAM-UHFFFAOYSA-N
MW349.77 g/mol
LogP4.43
Rot. Bonds7

About 1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone

1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone (PubChem CID 35796656) has the molecular formula C17H16ClNO5 and a molecular weight of 349.77 g/mol. Its IUPAC name is 1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone
PubChem CID35796656
Molecular FormulaC17H16ClNO5
Molecular Weight349.77 g/mol
Exact Mass349.07
IUPAC Name1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H16ClNO5/c1-3-23-16-6-4-12(11(2)20)8-13(16)10-24-17-7-5-14(19(21)22)9-15(17)18/h4-9H,3,10H2,1-2H3
InChIKeyZWUFFRZHEPMHAM-UHFFFAOYSA-N
XLogP4.43
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 46484681
1-[3-[(4-chlorophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 60627754
1-[3-chloro-4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991975
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840
N-(3-acetylphenyl)-2-(2-chloro-4-nitrophenoxy)acetamide
CID 2513244
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
3-chloro-4-ethoxybenzoate
CID 6927202
1-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 60627011
1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone
CID 62909391
3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid
CID 63639492
(5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate
CID 7788899

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone (CID 35796656) is 1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1COc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone?
The InChIKey is ZWUFFRZHEPMHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5/c1-3-23-16-6-4-12(11(2)20)8-13(16)10-24-17-7-5-14(19(21)22)9-15(17)18/h4-9H,3,10H2,1-2H3.
What are the key properties of 1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone?
1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone has a molecular weight of 349.77 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone is sourced from PubChem (CID 35796656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).