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

C27H24N2O4 — CID 158245343

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

1-[4-[4-[4-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 158245343) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[4-[4-[4-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 158245343
• Molecular Formula: C27H24N2O4
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.17
• IUPAC Name: 1-[4-[4-[4-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: COc1cncc(Cc2c(C)noc2-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1
• InChI: InChI=1S/C27H24N2O4/c1-17-24(14-18-13-23(32-2)16-28-15-18)25(33-29-17)21-5-3-19(4-6-21)20-7-9-22(10-8-20)27(11-12-27)26(30)31/h3-10,13,15-16H,11-12,14H2,1-2H3,(H,30,31)
• InChIKey: GGAXINLRIVDMCS-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 85.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[4-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 158245343) is 1-[4-[4-[4-[(5-methoxy-3-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-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is COc1cncc(Cc2c(C)noc2-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1.

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

The InChIKey is GGAXINLRIVDMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-17-24(14-18-13-23(32-2)16-28-15-18)25(33-29-17)21-5-3-19(4-6-21)20-7-9-22(10-8-20)27(11-12-27)26(30)31/h3-10,13,15-16H,11-12,14H2,1-2H3,(H,30,31).

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

1-[4-[4-[4-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 5.43, 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-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 158245343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).