3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid

C13H14ClNO5 — CID 117053259

IUPAC3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OCC1CCC(=O)N1
InChIInChI=1S/C13H14ClNO5/c1-19-10-5-7(13(17)18)4-9(14)12(10)20-6-8-2-3-11(16)15-8/h4-5,8H,2-3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyXMTLGRBXSDNRKS-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.70
Rot. Bonds5

About 3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid

3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid (PubChem CID 117053259) has the molecular formula C13H14ClNO5 and a molecular weight of 299.71 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid
PubChem CID117053259
Molecular FormulaC13H14ClNO5
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OCC1CCC(=O)N1
InChIInChI=1S/C13H14ClNO5/c1-19-10-5-7(13(17)18)4-9(14)12(10)20-6-8-2-3-11(16)15-8/h4-5,8H,2-3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyXMTLGRBXSDNRKS-UHFFFAOYSA-N
XLogP1.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate
CID 117053306
3-chloro-4-cyclopentyloxy-5-methoxybenzoic acid
CID 894048
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 113441321
3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid
CID 65369806
2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone
CID 117427475
3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid
CID 117053258
4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid
CID 117053248
3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 8706920
4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898119
4-[2-(carbamoylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898007
3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid
CID 43646189

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid?
The IUPAC name of 3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid (CID 117053259) is 3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid?
The canonical SMILES for 3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid is COc1cc(C(=O)O)cc(Cl)c1OCC1CCC(=O)N1.
What is the InChIKey of 3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid?
The InChIKey is XMTLGRBXSDNRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5/c1-19-10-5-7(13(17)18)4-9(14)12(10)20-6-8-2-3-11(16)15-8/h4-5,8H,2-3,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid?
3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid has a molecular weight of 299.71 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid is sourced from PubChem (CID 117053259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).