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

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Related Compounds

1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036293
(3aR,7aR)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812176
[(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol
CID 97158378
2-[methyl-[1-[[5-(4-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]amino]acetic acid
CID 122042886
1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63032039
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]acetamide
CID 91767930
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
CID 90269710
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
CID 43586208
3,5-dichloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl chloride;hydrochloride
CID 23145993
(3R)-N,N-dimethyl-1-[(5-propylfuran-2-yl)methyl]piperidin-3-amine
CID 99946183
1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid
CID 122040434
5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 91933090

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).