2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid

C14H17ClO6 — CID 171897925

IUPAC2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
SMILESCCOC(=O)CC(O)C(O)c1cc(Cl)ccc1CC(=O)O
InChIInChI=1S/C14H17ClO6/c1-2-21-13(19)7-11(16)14(20)10-6-9(15)4-3-8(10)5-12(17)18/h3-4,6,11,14,16,20H,2,5,7H2,1H3,(H,17,18)
InChIKeyGQSRGPLVRMGASC-UHFFFAOYSA-N
MW316.74 g/mol
LogP1.31
Rot. Bonds7

About 2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid

2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid (PubChem CID 171897925) has the molecular formula C14H17ClO6 and a molecular weight of 316.74 g/mol. Its IUPAC name is 2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
PubChem CID171897925
Molecular FormulaC14H17ClO6
Molecular Weight316.74 g/mol
Exact Mass316.07
IUPAC Name2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
SMILESCCOC(=O)CC(O)C(O)c1cc(Cl)ccc1CC(=O)O
InChIInChI=1S/C14H17ClO6/c1-2-21-13(19)7-11(16)14(20)10-6-9(15)4-3-8(10)5-12(17)18/h3-4,6,11,14,16,20H,2,5,7H2,1H3,(H,17,18)
InChIKeyGQSRGPLVRMGASC-UHFFFAOYSA-N
XLogP1.31
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691
ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897418
ethyl 4-(2-amino-5-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897021
2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid
CID 171872843
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
CID 171897230
ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate
CID 171897457
ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate
CID 171897404
4-(5-chloro-2-methylphenyl)-3,4-dihydroxybutanamide
CID 171898698
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171896863
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid (CID 171897925) is 2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid is CCOC(=O)CC(O)C(O)c1cc(Cl)ccc1CC(=O)O.
What is the InChIKey of 2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid?
The InChIKey is GQSRGPLVRMGASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO6/c1-2-21-13(19)7-11(16)14(20)10-6-9(15)4-3-8(10)5-12(17)18/h3-4,6,11,14,16,20H,2,5,7H2,1H3,(H,17,18).
What are the key properties of 2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid?
2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid has a molecular weight of 316.74 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid is sourced from PubChem (CID 171897925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).