6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid

C30H22Cl2N2O4 — CID 59709036

About 6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid

6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid (PubChem CID 59709036) has the molecular formula C30H22Cl2N2O4 and a molecular weight of 545.42 g/mol. Its IUPAC name is 6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
• PubChem CID: 59709036
• Molecular Formula: C30H22Cl2N2O4
• Molecular Weight: 545.42 g/mol
• Exact Mass: 544.10
• IUPAC Name: 6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2cc(-c3ccc(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CCC4)cc3)ccc2c1
• InChI: InChI=1S/C30H22Cl2N2O4/c31-25-14-33-15-26(32)27(25)28-24(29(38-34-28)18-2-1-3-18)16-37-23-10-8-17(9-11-23)19-4-5-21-13-22(30(35)36)7-6-20(21)12-19/h4-15,18H,1-3,16H2,(H,35,36)
• InChIKey: LSGZSJSERWYEKU-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 85.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.42
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid?

The IUPAC name of 6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid (CID 59709036) is 6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid.

What is the SMILES notation for 6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid?

The canonical SMILES for 6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(-c3ccc(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CCC4)cc3)ccc2c1.

What is the InChIKey of 6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid?

The InChIKey is LSGZSJSERWYEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2N2O4/c31-25-14-33-15-26(32)27(25)28-24(29(38-34-28)18-2-1-3-18)16-37-23-10-8-17(9-11-23)19-4-5-21-13-22(30(35)36)7-6-20(21)12-19/h4-15,18H,1-3,16H2,(H,35,36).

What are the key properties of 6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid?

6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid has a molecular weight of 545.42 g/mol, XLogP of 8.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 59709036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).