methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate

C16H14ClNO6 — CID 12883849

IUPACmethyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClNO6/c1-10(16(19)22-2)23-12-4-6-13(7-5-12)24-15-8-3-11(17)9-14(15)18(20)21/h3-10H,1-2H3
InChIKeyDRNVWWFLKYDYMB-UHFFFAOYSA-N
MW351.74 g/mol
LogP3.98
Rot. Bonds6

About methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate

methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate (PubChem CID 12883849) has the molecular formula C16H14ClNO6 and a molecular weight of 351.74 g/mol. Its IUPAC name is methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
PubChem CID12883849
Molecular FormulaC16H14ClNO6
Molecular Weight351.74 g/mol
Exact Mass351.05
IUPAC Namemethyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClNO6/c1-10(16(19)22-2)23-12-4-6-13(7-5-12)24-15-8-3-11(17)9-14(15)18(20)21/h3-10H,1-2H3
InChIKeyDRNVWWFLKYDYMB-UHFFFAOYSA-N
XLogP3.98
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 53.98
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'}

Analyze methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
methyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate
CID 12893344
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
CID 71372462
2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide
CID 133330261
[2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581243
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 8527801
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate
CID 70046550
[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581235
propan-2-yl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
CID 12767799
(2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one
CID 7990738

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate?
The IUPAC name of methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate (CID 12883849) is methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate is COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate?
The InChIKey is DRNVWWFLKYDYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO6/c1-10(16(19)22-2)23-12-4-6-13(7-5-12)24-15-8-3-11(17)9-14(15)18(20)21/h3-10H,1-2H3.
What are the key properties of methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate?
methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate has a molecular weight of 351.74 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate is sourced from PubChem (CID 12883849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).