2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid

C19H19NO4 — CID 121230068

IUPAC2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid
SMILESCOc1cc(-c2ccccc2C(=O)C2CCNC2)ccc1C(=O)O
InChIInChI=1S/C19H19NO4/c1-24-17-10-12(6-7-16(17)19(22)23)14-4-2-3-5-15(14)18(21)13-8-9-20-11-13/h2-7,10,13,20H,8-9,11H2,1H3,(H,22,23)
InChIKeyJNKAOXHTONGFDW-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.85
Rot. Bonds5

About 2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid

2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid (PubChem CID 121230068) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid
PubChem CID121230068
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid
SMILESCOc1cc(-c2ccccc2C(=O)C2CCNC2)ccc1C(=O)O
InChIInChI=1S/C19H19NO4/c1-24-17-10-12(6-7-16(17)19(22)23)14-4-2-3-5-15(14)18(21)13-8-9-20-11-13/h2-7,10,13,20H,8-9,11H2,1H3,(H,22,23)
InChIKeyJNKAOXHTONGFDW-UHFFFAOYSA-N
XLogP2.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid?
The IUPAC name of 2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid (CID 121230068) is 2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid is COc1cc(-c2ccccc2C(=O)C2CCNC2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid?
The InChIKey is JNKAOXHTONGFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-24-17-10-12(6-7-16(17)19(22)23)14-4-2-3-5-15(14)18(21)13-8-9-20-11-13/h2-7,10,13,20H,8-9,11H2,1H3,(H,22,23).
What are the key properties of 2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid?
2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid has a molecular weight of 325.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid is sourced from PubChem (CID 121230068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).