2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid

C13H15ClO7 — CID 171896472

IUPAC2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid
SMILESCOC(=O)CC(O)C(O)c1ccc(Cl)cc1OCC(=O)O
InChIInChI=1S/C13H15ClO7/c1-20-12(18)5-9(15)13(19)8-3-2-7(14)4-10(8)21-6-11(16)17/h2-4,9,13,15,19H,5-6H2,1H3,(H,16,17)
InChIKeyLAQZYTLIPASUTP-UHFFFAOYSA-N
MW318.71 g/mol
LogP0.76
Rot. Bonds7

About 2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid

2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid (PubChem CID 171896472) has the molecular formula C13H15ClO7 and a molecular weight of 318.71 g/mol. Its IUPAC name is 2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid
PubChem CID171896472
Molecular FormulaC13H15ClO7
Molecular Weight318.71 g/mol
Exact Mass318.05
IUPAC Name2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid
SMILESCOC(=O)CC(O)C(O)c1ccc(Cl)cc1OCC(=O)O
InChIInChI=1S/C13H15ClO7/c1-20-12(18)5-9(15)13(19)8-3-2-7(14)4-10(8)21-6-11(16)17/h2-4,9,13,15,19H,5-6H2,1H3,(H,16,17)
InChIKeyLAQZYTLIPASUTP-UHFFFAOYSA-N
XLogP0.76
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid
CID 171860864
2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid
CID 171883931
methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
CID 171896669
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid
CID 171895855
(3R)-3-(2,4-dichlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 102173737
methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895342
2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid
CID 171896129
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857
(3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid
CID 96804173

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid?
The IUPAC name of 2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid (CID 171896472) is 2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid?
The canonical SMILES for 2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid is COC(=O)CC(O)C(O)c1ccc(Cl)cc1OCC(=O)O.
What is the InChIKey of 2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid?
The InChIKey is LAQZYTLIPASUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO7/c1-20-12(18)5-9(15)13(19)8-3-2-7(14)4-10(8)21-6-11(16)17/h2-4,9,13,15,19H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid?
2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid has a molecular weight of 318.71 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid is sourced from PubChem (CID 171896472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).