2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid

C18H21ClN2O3 — CID 77081374

IUPAC2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
SMILESCN(C)C1CCN(Cc2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1
InChIInChI=1S/C18H21ClN2O3/c1-20(2)13-7-8-21(10-13)11-14-4-6-17(24-14)12-3-5-16(19)15(9-12)18(22)23/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,22,23)
InChIKeyFZMNGEKZBIFLDH-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.43
Rot. Bonds5

About 2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid (PubChem CID 77081374) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
PubChem CID77081374
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
SMILESCN(C)C1CCN(Cc2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1
InChIInChI=1S/C18H21ClN2O3/c1-20(2)13-7-8-21(10-13)11-14-4-6-17(24-14)12-3-5-16(19)15(9-12)18(22)23/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,22,23)
InChIKeyFZMNGEKZBIFLDH-UHFFFAOYSA-N
XLogP3.43
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid (CID 77081374) is 2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid is CN(C)C1CCN(Cc2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1.
What is the InChIKey of 2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid?
The InChIKey is FZMNGEKZBIFLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-20(2)13-7-8-21(10-13)11-14-4-6-17(24-14)12-3-5-16(19)15(9-12)18(22)23/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,22,23).
What are the key properties of 2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid has a molecular weight of 348.83 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 77081374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).