5-[4-(1-adamantyl)-2-bromophenyl]furan-2-carboxylic acid

C21H21BrO3 — CID 91679500

IUPAC5-[4-(1-adamantyl)-2-bromophenyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)o1
InChIInChI=1S/C21H21BrO3/c22-17-8-15(1-2-16(17)18-3-4-19(25-18)20(23)24)21-9-12-5-13(10-21)7-14(6-12)11-21/h1-4,8,12-14H,5-7,9-11H2,(H,23,24)
InChIKeyNJQOMQQGBKFLTD-UHFFFAOYSA-N
MW401.30 g/mol
LogP5.88
Rot. Bonds3

About 5-[4-(1-adamantyl)-2-bromophenyl]furan-2-carboxylic acid

5-[4-(1-adamantyl)-2-bromophenyl]furan-2-carboxylic acid (PubChem CID 91679500) has the molecular formula C21H21BrO3 and a molecular weight of 401.30 g/mol. Its IUPAC name is 5-[4-(1-adamantyl)-2-bromophenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1-adamantyl)-2-bromophenyl]furan-2-carboxylic acid
PubChem CID91679500
Molecular FormulaC21H21BrO3
Molecular Weight401.30 g/mol
Exact Mass400.07
IUPAC Name5-[4-(1-adamantyl)-2-bromophenyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)o1
InChIInChI=1S/C21H21BrO3/c22-17-8-15(1-2-16(17)18-3-4-19(25-18)20(23)24)21-9-12-5-13(10-21)7-14(6-12)11-21/h1-4,8,12-14H,5-7,9-11H2,(H,23,24)
InChIKeyNJQOMQQGBKFLTD-UHFFFAOYSA-N
XLogP5.88
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.30
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[4-(1-adamantyl)-2-bromophenyl]furan-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 5-[4-(1-adamantyl)-2-bromophenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-(1-adamantyl)-2-bromophenyl]furan-2-carboxylic acid (CID 91679500) is 5-[4-(1-adamantyl)-2-bromophenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-(1-adamantyl)-2-bromophenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-(1-adamantyl)-2-bromophenyl]furan-2-carboxylic acid is O=C(O)c1ccc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)o1.
What is the InChIKey of 5-[4-(1-adamantyl)-2-bromophenyl]furan-2-carboxylic acid?
The InChIKey is NJQOMQQGBKFLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO3/c22-17-8-15(1-2-16(17)18-3-4-19(25-18)20(23)24)21-9-12-5-13(10-21)7-14(6-12)11-21/h1-4,8,12-14H,5-7,9-11H2,(H,23,24).
What are the key properties of 5-[4-(1-adamantyl)-2-bromophenyl]furan-2-carboxylic acid?
5-[4-(1-adamantyl)-2-bromophenyl]furan-2-carboxylic acid has a molecular weight of 401.30 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-adamantyl)-2-bromophenyl]furan-2-carboxylic acid is sourced from PubChem (CID 91679500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).