1-[4-[4-[4-[[6-(2-cyanophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C33H25N3O3 — CID 158781548

About 1-[4-[4-[4-[[6-(2-cyanophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[[6-(2-cyanophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 158781548) has the molecular formula C33H25N3O3 and a molecular weight of 511.58 g/mol. Its IUPAC name is 1-[4-[4-[4-[[6-(2-cyanophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[[6-(2-cyanophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 158781548
• Molecular Formula: C33H25N3O3
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.19
• IUPAC Name: 1-[4-[4-[4-[[6-(2-cyanophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Cc1cccc(-c2ccccc2C#N)n1
• InChI: InChI=1S/C33H25N3O3/c1-21-29(19-27-6-4-8-30(35-27)28-7-3-2-5-25(28)20-34)31(39-36-21)24-11-9-22(10-12-24)23-13-15-26(16-14-23)33(17-18-33)32(37)38/h2-16H,17-19H2,1H3,(H,37,38)
• InChIKey: IRDKCFNEDJUGGE-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[6-(2-cyanophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[4-[[6-(2-cyanophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 158781548) is 1-[4-[4-[4-[[6-(2-cyanophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[4-[[6-(2-cyanophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-[[6-(2-cyanophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Cc1cccc(-c2ccccc2C#N)n1.

What is the InChIKey of 1-[4-[4-[4-[[6-(2-cyanophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is IRDKCFNEDJUGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O3/c1-21-29(19-27-6-4-8-30(35-27)28-7-3-2-5-25(28)20-34)31(39-36-21)24-11-9-22(10-12-24)23-13-15-26(16-14-23)33(17-18-33)32(37)38/h2-16H,17-19H2,1H3,(H,37,38).

What are the key properties of 1-[4-[4-[4-[[6-(2-cyanophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[4-[[6-(2-cyanophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 511.58 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[[6-(2-cyanophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 158781548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).