2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid

C16H12ClFO5 — CID 58618193

IUPAC2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid
SMILESCOc1cc(F)cc(C(=O)c2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C16H12ClFO5/c1-22-12-5-9(4-11(18)7-12)16(21)13-6-10(17)2-3-14(13)23-8-15(19)20/h2-7H,8H2,1H3,(H,19,20)
InChIKeyMRLRSFMKNWVASJ-UHFFFAOYSA-N
MW338.72 g/mol
LogP3.18
Rot. Bonds6

About 2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid

2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid (PubChem CID 58618193) has the molecular formula C16H12ClFO5 and a molecular weight of 338.72 g/mol. Its IUPAC name is 2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid
PubChem CID58618193
Molecular FormulaC16H12ClFO5
Molecular Weight338.72 g/mol
Exact Mass338.04
IUPAC Name2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid
SMILESCOc1cc(F)cc(C(=O)c2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C16H12ClFO5/c1-22-12-5-9(4-11(18)7-12)16(21)13-6-10(17)2-3-14(13)23-8-15(19)20/h2-7H,8H2,1H3,(H,19,20)
InChIKeyMRLRSFMKNWVASJ-UHFFFAOYSA-N
XLogP3.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.72
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate
CID 161411861
2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid
CID 143206756
(5-chloro-2-methoxyphenyl)-(4-fluoro-3-methoxyphenyl)methanone
CID 112694008
2-(2-fluoro-5-methoxyphenoxy)acetic acid
CID 84669223
ethyl 2-[4-chloro-2-(3-fluorobenzoyl)phenoxy]acetate
CID 58962617
2-[2-(2-bromobenzoyl)-4-chlorophenoxy]acetic acid
CID 11653576
(5-chloro-2-fluorophenyl)-(3,4-dimethoxyphenyl)methanone
CID 43338818
2-(2-benzoyl-4-chlorophenoxy)acetamide
CID 54259407
(5-chloro-2-methoxyphenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339633
(5-chloro-2-methoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561116
sodium;2-(2,4-dichlorophenoxy)acetic acid;hydride;N-methylmethanamine
CID 173432017
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid (CID 58618193) is 2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid is COc1cc(F)cc(C(=O)c2cc(Cl)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid?
The InChIKey is MRLRSFMKNWVASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO5/c1-22-12-5-9(4-11(18)7-12)16(21)13-6-10(17)2-3-14(13)23-8-15(19)20/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of 2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid?
2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid has a molecular weight of 338.72 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid is sourced from PubChem (CID 58618193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).