4-chloro-5-(dimethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid

C15H15ClN2O4 — CID 155439059

IUPAC4-chloro-5-(dimethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid
SMILESCN(C)C(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C15H15ClN2O4/c1-18(2)14(19)10-6-11(15(20)21)13(7-12(10)16)17-8-9-4-3-5-22-9/h3-7,17H,8H2,1-2H3,(H,20,21)
InChIKeyIBKYLZOLVUGHLA-UHFFFAOYSA-N
MW322.75 g/mol
LogP2.95
Rot. Bonds5

About 4-chloro-5-(dimethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid

4-chloro-5-(dimethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid (PubChem CID 155439059) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is 4-chloro-5-(dimethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-5-(dimethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid
PubChem CID155439059
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Name4-chloro-5-(dimethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid
SMILESCN(C)C(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C15H15ClN2O4/c1-18(2)14(19)10-6-11(15(20)21)13(7-12(10)16)17-8-9-4-3-5-22-9/h3-7,17H,8H2,1-2H3,(H,20,21)
InChIKeyIBKYLZOLVUGHLA-UHFFFAOYSA-N
XLogP2.95
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(dimethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid?
The IUPAC name of 4-chloro-5-(dimethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid (CID 155439059) is 4-chloro-5-(dimethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-chloro-5-(dimethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 4-chloro-5-(dimethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid is CN(C)C(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.
What is the InChIKey of 4-chloro-5-(dimethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid?
The InChIKey is IBKYLZOLVUGHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c1-18(2)14(19)10-6-11(15(20)21)13(7-12(10)16)17-8-9-4-3-5-22-9/h3-7,17H,8H2,1-2H3,(H,20,21).
What are the key properties of 4-chloro-5-(dimethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid?
4-chloro-5-(dimethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid has a molecular weight of 322.75 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(dimethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 155439059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).