2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate

C32H22Cl2F4O8 — CID 161411861

IUPAC2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1.O=C(O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C17H13ClF2O4.C15H9ClF2O4/c1-2-23-16(21)9-24-15-4-3-11(18)7-14(15)17(22)10-5-12(19)8-13(20)6-10;16-9-1-2-13(22-7-14(19)20)12(5-9)15(21)8-3-10(17)6-11(18)4-8/h3-8H,2,9H2,1H3;1-6H,7H2,(H,19,20)
InChIKeyVVONZEBLPKJWOT-UHFFFAOYSA-N
MW681.42 g/mol
LogP7.10
Rot. Bonds11

About 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate

2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate (PubChem CID 161411861) has the molecular formula C32H22Cl2F4O8 and a molecular weight of 681.42 g/mol. Its IUPAC name is 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate.

Molecular Properties

Compound Name2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate
PubChem CID161411861
Molecular FormulaC32H22Cl2F4O8
Molecular Weight681.42 g/mol
Exact Mass680.06
IUPAC Name2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1.O=C(O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C17H13ClF2O4.C15H9ClF2O4/c1-2-23-16(21)9-24-15-4-3-11(18)7-14(15)17(22)10-5-12(19)8-13(20)6-10;16-9-1-2-13(22-7-14(19)20)12(5-9)15(21)8-3-10(17)6-11(18)4-8/h3-8H,2,9H2,1H3;1-6H,7H2,(H,19,20)
InChIKeyVVONZEBLPKJWOT-UHFFFAOYSA-N
XLogP7.10
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.42
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]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

ethyl 2-[4-chloro-2-(3-fluorobenzoyl)phenoxy]acetate
CID 58962617
2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid
CID 58618193
ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate
CID 23596859
2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid
CID 143206756
ethyl 2-[2-(4-chlorobenzoyl)-4-ethylphenoxy]acetate
CID 54226041
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
2-(2-benzoyl-4-chlorophenoxy)acetamide
CID 54259407
2-[4-(2-aminoacetyl)-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid
CID 23356773
2-[2-(2-bromobenzoyl)-4-chlorophenoxy]acetic acid
CID 11653576
ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]phenoxy]acetate
CID 141217736

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate?
The IUPAC name of 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate (CID 161411861) is 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate.
What is the SMILES notation for 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate?
The canonical SMILES for 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate is CCOC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1.O=C(O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate?
The InChIKey is VVONZEBLPKJWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2O4.C15H9ClF2O4/c1-2-23-16(21)9-24-15-4-3-11(18)7-14(15)17(22)10-5-12(19)8-13(20)6-10;16-9-1-2-13(22-7-14(19)20)12(5-9)15(21)8-3-10(17)6-11(18)4-8/h3-8H,2,9H2,1H3;1-6H,7H2,(H,19,20).
What are the key properties of 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate?
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate has a molecular weight of 681.42 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate is sourced from PubChem (CID 161411861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).