2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid

C12H14Cl2O4 — CID 171894337

IUPAC2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(C(O)C(O)CCCl)ccc1Cl
InChIInChI=1S/C12H14Cl2O4/c13-4-3-10(15)12(18)7-1-2-9(14)8(5-7)6-11(16)17/h1-2,5,10,12,15,18H,3-4,6H2,(H,16,17)
InChIKeyJFRQFQYAQHUSLO-UHFFFAOYSA-N
MW293.15 g/mol
LogP1.99
Rot. Bonds6

About 2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid

2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid (PubChem CID 171894337) has the molecular formula C12H14Cl2O4 and a molecular weight of 293.15 g/mol. Its IUPAC name is 2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid
PubChem CID171894337
Molecular FormulaC12H14Cl2O4
Molecular Weight293.15 g/mol
Exact Mass292.03
IUPAC Name2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(C(O)C(O)CCCl)ccc1Cl
InChIInChI=1S/C12H14Cl2O4/c13-4-3-10(15)12(18)7-1-2-9(14)8(5-7)6-11(16)17/h1-2,5,10,12,15,18H,3-4,6H2,(H,16,17)
InChIKeyJFRQFQYAQHUSLO-UHFFFAOYSA-N
XLogP1.99
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
CID 170827885
4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171893697
3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170823809
methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate
CID 171894353
3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol
CID 171861934
N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882949
5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516
4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol
CID 171893650
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone
CID 171894084
1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171881579
1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171892331

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid?
The IUPAC name of 2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid (CID 171894337) is 2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid is O=C(O)Cc1cc(C(O)C(O)CCCl)ccc1Cl.
What is the InChIKey of 2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid?
The InChIKey is JFRQFQYAQHUSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O4/c13-4-3-10(15)12(18)7-1-2-9(14)8(5-7)6-11(16)17/h1-2,5,10,12,15,18H,3-4,6H2,(H,16,17).
What are the key properties of 2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid?
2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid has a molecular weight of 293.15 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid is sourced from PubChem (CID 171894337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).