7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid

C19H18ClNO3 — CID 122573941

IUPAC7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid
SMILESCc1cc(-c2cc(C(C)(C)C)c3oc(C(=O)O)cc3n2)ccc1Cl
InChIInChI=1S/C19H18ClNO3/c1-10-7-11(5-6-13(10)20)14-8-12(19(2,3)4)17-15(21-14)9-16(24-17)18(22)23/h5-9H,1-4H3,(H,22,23)
InChIKeyXESLLPHGSYIXEO-UHFFFAOYSA-N
MW343.81 g/mol
LogP5.45
Rot. Bonds2

About 7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid

7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid (PubChem CID 122573941) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid
PubChem CID122573941
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid
SMILESCc1cc(-c2cc(C(C)(C)C)c3oc(C(=O)O)cc3n2)ccc1Cl
InChIInChI=1S/C19H18ClNO3/c1-10-7-11(5-6-13(10)20)14-8-12(19(2,3)4)17-15(21-14)9-16(24-17)18(22)23/h5-9H,1-4H3,(H,22,23)
InChIKeyXESLLPHGSYIXEO-UHFFFAOYSA-N
XLogP5.45
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.81
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic 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 7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid (CID 122573941) is 7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid is Cc1cc(-c2cc(C(C)(C)C)c3oc(C(=O)O)cc3n2)ccc1Cl.
What is the InChIKey of 7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is XESLLPHGSYIXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-10-7-11(5-6-13(10)20)14-8-12(19(2,3)4)17-15(21-14)9-16(24-17)18(22)23/h5-9H,1-4H3,(H,22,23).
What are the key properties of 7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid?
7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 343.81 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 122573941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).