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

C17H14ClNO4 — CID 12893344

IUPACmethyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2C#N)cc1
InChIInChI=1S/C17H14ClNO4/c1-11(17(20)21-2)22-14-4-6-15(7-5-14)23-16-8-3-13(18)9-12(16)10-19/h3-9,11H,1-2H3
InChIKeyWLLLIPQONBSSJZ-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.94
Rot. Bonds5

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

methyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate (PubChem CID 12893344) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is methyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate
PubChem CID12893344
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Namemethyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2C#N)cc1
InChIInChI=1S/C17H14ClNO4/c1-11(17(20)21-2)22-14-4-6-15(7-5-14)23-16-8-3-13(18)9-12(16)10-19/h3-9,11H,1-2H3
InChIKeyWLLLIPQONBSSJZ-UHFFFAOYSA-N
XLogP3.94
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-(4-chloro-2-cyanophenoxy)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-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
CID 12883849
4-(4-chloro-2-cyanophenoxy)benzamide
CID 62493065
2-[4-(2-cyano-4-nitrophenoxy)phenoxy]propanamide
CID 133330266
propan-2-yl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
CID 12767799
(1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
CID 57317198
2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 102724664
methyl 2-[4-(4-chloroanilino)phenoxy]propanoate
CID 13083957
methyl 2-(2-bromo-4-chlorophenoxy)propanoate
CID 20526233
5-chloro-2-(3,4-dichlorophenoxy)benzonitrile
CID 514871
methyl (2R)-2-(2,5-dichlorophenoxy)propanoate
CID 103337705
methyl 2-[4-[(4-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate
CID 3428091
methyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate
CID 70569196

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate?
The IUPAC name of methyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate (CID 12893344) is methyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate is COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2C#N)cc1.
What is the InChIKey of methyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate?
The InChIKey is WLLLIPQONBSSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-11(17(20)21-2)22-14-4-6-15(7-5-14)23-16-8-3-13(18)9-12(16)10-19/h3-9,11H,1-2H3.
What are the key properties of methyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate?
methyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate has a molecular weight of 331.76 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate is sourced from PubChem (CID 12893344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).