methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate

C21H16Cl2O4 — CID 12531856

IUPACmethyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
SMILESCOC(=O)C(Oc1cccc(Cl)c1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16Cl2O4/c1-25-21(24)20(27-19-4-2-3-16(23)13-19)14-5-9-17(10-6-14)26-18-11-7-15(22)8-12-18/h2-13,20H,1H3
InChIKeyLQOMQBBMSHQSCP-UHFFFAOYSA-N
MW403.26 g/mol
LogP6.08
Rot. Bonds6

About methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate

methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate (PubChem CID 12531856) has the molecular formula C21H16Cl2O4 and a molecular weight of 403.26 g/mol. Its IUPAC name is methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
PubChem CID12531856
Molecular FormulaC21H16Cl2O4
Molecular Weight403.26 g/mol
Exact Mass402.04
IUPAC Namemethyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
SMILESCOC(=O)C(Oc1cccc(Cl)c1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16Cl2O4/c1-25-21(24)20(27-19-4-2-3-16(23)13-19)14-5-9-17(10-6-14)26-18-11-7-15(22)8-12-18/h2-13,20H,1H3
InChIKeyLQOMQBBMSHQSCP-UHFFFAOYSA-N
XLogP6.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.26
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate 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-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate
CID 131711333
methyl 2-(4-tert-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
CID 12531845
prop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate
CID 89116754
methyl 2-amino-3-(3-chlorophenoxy)propanoate
CID 86263202
methyl 3-(3-chlorophenoxy)-2-(4-hydroxyphenyl)propanoate
CID 117245260
2-(3-chlorophenoxy)propanehydrazide
CID 2832641
1-butan-2-yl-4-(3-chlorophenoxy)benzene
CID 90872043
1-[4-(3-chlorophenoxy)phenyl]-N-ethylethanamine
CID 43285575
methyl 2-(3-chlorophenyl)-2-(trifluoromethoxy)acetate
CID 141114689
(2R)-2-(3-chlorophenoxy)-N-(4-phenoxyphenyl)butanamide
CID 28576952
3-amino-N-[2-(3-chlorophenoxy)propyl]propanamide;hydrochloride
CID 119336975
1-chloro-3-propan-2-yloxybenzene;hydrazine
CID 174829987

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
The IUPAC name of methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate (CID 12531856) is methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
The canonical SMILES for methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate is COC(=O)C(Oc1cccc(Cl)c1)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
The InChIKey is LQOMQBBMSHQSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2O4/c1-25-21(24)20(27-19-4-2-3-16(23)13-19)14-5-9-17(10-6-14)26-18-11-7-15(22)8-12-18/h2-13,20H,1H3.
What are the key properties of methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate has a molecular weight of 403.26 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate is sourced from PubChem (CID 12531856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).