2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid

C13H13ClO5 — CID 117458185

IUPAC2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid
SMILESCOc1ccc(Cl)c(C(=O)C(=O)O)c1OCC1CC1
InChIInChI=1S/C13H13ClO5/c1-18-9-5-4-8(14)10(11(15)13(16)17)12(9)19-6-7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H,16,17)
InChIKeyVLRAICGLZIKBTJ-UHFFFAOYSA-N
MW284.69 g/mol
LogP2.40
Rot. Bonds6

About 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid

2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid (PubChem CID 117458185) has the molecular formula C13H13ClO5 and a molecular weight of 284.69 g/mol. Its IUPAC name is 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid
PubChem CID117458185
Molecular FormulaC13H13ClO5
Molecular Weight284.69 g/mol
Exact Mass284.05
IUPAC Name2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid
SMILESCOc1ccc(Cl)c(C(=O)C(=O)O)c1OCC1CC1
InChIInChI=1S/C13H13ClO5/c1-18-9-5-4-8(14)10(11(15)13(16)17)12(9)19-6-7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H,16,17)
InChIKeyVLRAICGLZIKBTJ-UHFFFAOYSA-N
XLogP2.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.69
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate
CID 117497753
2-(6-chloro-2-cyclopentyloxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117481112
3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid
CID 117497880
6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid
CID 117484659
2-(2-chloro-6-methoxyphenyl)-2-oxoacetic acid
CID 117305827
1-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethanone
CID 117314118
2-(6-chloro-3-ethoxy-2-fluorophenyl)-2-oxoacetic acid
CID 18444833
2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]piperidine
CID 117476719
2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone
CID 117427475
[2-(cyclopropylmethoxy)-3-methoxyphenyl]methanol
CID 43560490
5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid
CID 113438811
2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid
CID 131014896

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid?
The IUPAC name of 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid (CID 117458185) is 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid is COc1ccc(Cl)c(C(=O)C(=O)O)c1OCC1CC1.
What is the InChIKey of 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid?
The InChIKey is VLRAICGLZIKBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO5/c1-18-9-5-4-8(14)10(11(15)13(16)17)12(9)19-6-7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid?
2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid has a molecular weight of 284.69 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid is sourced from PubChem (CID 117458185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).