2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid

C18H17ClO6 — CID 59816693

IUPAC2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid
SMILESCOC(OC)(C(=O)c1ccc(OCC(=O)O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO6/c1-23-18(24-2,13-5-7-14(19)8-6-13)17(22)12-3-9-15(10-4-12)25-11-16(20)21/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyZSAYJSSSTSBFTB-UHFFFAOYSA-N
MW364.78 g/mol
LogP3.13
Rot. Bonds8

About 2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid

2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid (PubChem CID 59816693) has the molecular formula C18H17ClO6 and a molecular weight of 364.78 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid
PubChem CID59816693
Molecular FormulaC18H17ClO6
Molecular Weight364.78 g/mol
Exact Mass364.07
IUPAC Name2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid
SMILESCOC(OC)(C(=O)c1ccc(OCC(=O)O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO6/c1-23-18(24-2,13-5-7-14(19)8-6-13)17(22)12-3-9-15(10-4-12)25-11-16(20)21/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyZSAYJSSSTSBFTB-UHFFFAOYSA-N
XLogP3.13
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone
CID 154612738
2-(4-chlorophenoxy)acetic acid;ethyl(dimethyl)stannane
CID 174737533
2-[4-[2-(4-chlorophenyl)acetyl]phenoxy]acetic acid
CID 167266699
2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone
CID 145297690
1-(4-chlorophenyl)-2-(4-methylphenoxy)ethanone
CID 43413080
2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid
CID 159778479
chloromethane;2-phenoxyacetic acid
CID 157255542
[4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium
CID 153448773
2-(aminomethoxy)-2-methoxy-1-(4-methoxyphenyl)-2-phenylethanone
CID 139805914
2-(4-chlorophenoxy)acetic acid;(4-chlorophenyl) 2-fluoroacetate
CID 174896750
[2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 118198272

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid (CID 59816693) is 2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid is COC(OC)(C(=O)c1ccc(OCC(=O)O)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid?
The InChIKey is ZSAYJSSSTSBFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO6/c1-23-18(24-2,13-5-7-14(19)8-6-13)17(22)12-3-9-15(10-4-12)25-11-16(20)21/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid?
2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid has a molecular weight of 364.78 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid is sourced from PubChem (CID 59816693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).