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

C19H15ClN2O4 — CID 155439070

IUPAC4-chloro-2-(furan-2-ylmethylamino)-5-(phenylcarbamoyl)benzoic acid
SMILESO=C(Nc1ccccc1)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C19H15ClN2O4/c20-16-10-17(21-11-13-7-4-8-26-13)15(19(24)25)9-14(16)18(23)22-12-5-2-1-3-6-12/h1-10,21H,11H2,(H,22,23)(H,24,25)
InChIKeyNXNRHMUPWXXUJS-UHFFFAOYSA-N
MW370.79 g/mol
LogP4.50
Rot. Bonds6

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

4-chloro-2-(furan-2-ylmethylamino)-5-(phenylcarbamoyl)benzoic acid (PubChem CID 155439070) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)-5-(phenylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylamino)-5-(phenylcarbamoyl)benzoic acid
PubChem CID155439070
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name4-chloro-2-(furan-2-ylmethylamino)-5-(phenylcarbamoyl)benzoic acid
SMILESO=C(Nc1ccccc1)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C19H15ClN2O4/c20-16-10-17(21-11-13-7-4-8-26-13)15(19(24)25)9-14(16)18(23)22-12-5-2-1-3-6-12/h1-10,21H,11H2,(H,22,23)(H,24,25)
InChIKeyNXNRHMUPWXXUJS-UHFFFAOYSA-N
XLogP4.50
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-(phenylcarbamoyl)benzoic acid?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-(phenylcarbamoyl)benzoic acid (CID 155439070) is 4-chloro-2-(furan-2-ylmethylamino)-5-(phenylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)-5-(phenylcarbamoyl)benzoic acid?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)-5-(phenylcarbamoyl)benzoic acid is O=C(Nc1ccccc1)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)-5-(phenylcarbamoyl)benzoic acid?
The InChIKey is NXNRHMUPWXXUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4/c20-16-10-17(21-11-13-7-4-8-26-13)15(19(24)25)9-14(16)18(23)22-12-5-2-1-3-6-12/h1-10,21H,11H2,(H,22,23)(H,24,25).
What are the key properties of 4-chloro-2-(furan-2-ylmethylamino)-5-(phenylcarbamoyl)benzoic acid?
4-chloro-2-(furan-2-ylmethylamino)-5-(phenylcarbamoyl)benzoic acid has a molecular weight of 370.79 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(furan-2-ylmethylamino)-5-(phenylcarbamoyl)benzoic acid is sourced from PubChem (CID 155439070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).