4-[2-[6-(1-tert-butylpyrazol-3-yl)oxy-5,5-dimethylhexan-2-yl]-5-chloro-4-propan-2-yloxyphenyl]-2-(4-methylpentan-2-yloxy)-6-propan-2-ylpyridine

C38H58ClN3O3 — CID 139458866

About 4-[2-[6-(1-tert-butylpyrazol-3-yl)oxy-5,5-dimethylhexan-2-yl]-5-chloro-4-propan-2-yloxyphenyl]-2-(4-methylpentan-2-yloxy)-6-propan-2-ylpyridine

4-[2-[6-(1-tert-butylpyrazol-3-yl)oxy-5,5-dimethylhexan-2-yl]-5-chloro-4-propan-2-yloxyphenyl]-2-(4-methylpentan-2-yloxy)-6-propan-2-ylpyridine (PubChem CID 139458866) has the molecular formula C38H58ClN3O3 and a molecular weight of 640.35 g/mol. Its IUPAC name is 4-[2-[6-(1-tert-butylpyrazol-3-yl)oxy-5,5-dimethylhexan-2-yl]-5-chloro-4-propan-2-yloxyphenyl]-2-(4-methylpentan-2-yloxy)-6-propan-2-ylpyridine.

Molecular Properties

• Compound Name: 4-[2-[6-(1-tert-butylpyrazol-3-yl)oxy-5,5-dimethylhexan-2-yl]-5-chloro-4-propan-2-yloxyphenyl]-2-(4-methylpentan-2-yloxy)-6-propan-2-ylpyridine
• PubChem CID: 139458866
• Molecular Formula: C38H58ClN3O3
• Molecular Weight: 640.35 g/mol
• Exact Mass: 639.42
• IUPAC Name: 4-[2-[6-(1-tert-butylpyrazol-3-yl)oxy-5,5-dimethylhexan-2-yl]-5-chloro-4-propan-2-yloxyphenyl]-2-(4-methylpentan-2-yloxy)-6-propan-2-ylpyridine
• SMILES: CC(C)CC(C)Oc1cc(-c2cc(Cl)c(OC(C)C)cc2C(C)CCC(C)(C)COc2ccn(C(C)(C)C)n2)cc(C(C)C)n1
• InChI: InChI=1S/C38H58ClN3O3/c1-24(2)18-28(8)45-36-20-29(19-33(40-36)25(3)4)31-21-32(39)34(44-26(5)6)22-30(31)27(7)14-16-38(12,13)23-43-35-15-17-42(41-35)37(9,10)11/h15,17,19-22,24-28H,14,16,18,23H2,1-13H3
• InChIKey: QPMRPNMVGFIJKI-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 58.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.35
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(1-tert-butylpyrazol-3-yl)oxy-5,5-dimethylhexan-2-yl]-5-chloro-4-propan-2-yloxyphenyl]-2-(4-methylpentan-2-yloxy)-6-propan-2-ylpyridine?

The IUPAC name of 4-[2-[6-(1-tert-butylpyrazol-3-yl)oxy-5,5-dimethylhexan-2-yl]-5-chloro-4-propan-2-yloxyphenyl]-2-(4-methylpentan-2-yloxy)-6-propan-2-ylpyridine (CID 139458866) is 4-[2-[6-(1-tert-butylpyrazol-3-yl)oxy-5,5-dimethylhexan-2-yl]-5-chloro-4-propan-2-yloxyphenyl]-2-(4-methylpentan-2-yloxy)-6-propan-2-ylpyridine.

What is the SMILES notation for 4-[2-[6-(1-tert-butylpyrazol-3-yl)oxy-5,5-dimethylhexan-2-yl]-5-chloro-4-propan-2-yloxyphenyl]-2-(4-methylpentan-2-yloxy)-6-propan-2-ylpyridine?

The canonical SMILES for 4-[2-[6-(1-tert-butylpyrazol-3-yl)oxy-5,5-dimethylhexan-2-yl]-5-chloro-4-propan-2-yloxyphenyl]-2-(4-methylpentan-2-yloxy)-6-propan-2-ylpyridine is CC(C)CC(C)Oc1cc(-c2cc(Cl)c(OC(C)C)cc2C(C)CCC(C)(C)COc2ccn(C(C)(C)C)n2)cc(C(C)C)n1.

What is the InChIKey of 4-[2-[6-(1-tert-butylpyrazol-3-yl)oxy-5,5-dimethylhexan-2-yl]-5-chloro-4-propan-2-yloxyphenyl]-2-(4-methylpentan-2-yloxy)-6-propan-2-ylpyridine?

The InChIKey is QPMRPNMVGFIJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58ClN3O3/c1-24(2)18-28(8)45-36-20-29(19-33(40-36)25(3)4)31-21-32(39)34(44-26(5)6)22-30(31)27(7)14-16-38(12,13)23-43-35-15-17-42(41-35)37(9,10)11/h15,17,19-22,24-28H,14,16,18,23H2,1-13H3.

What are the key properties of 4-[2-[6-(1-tert-butylpyrazol-3-yl)oxy-5,5-dimethylhexan-2-yl]-5-chloro-4-propan-2-yloxyphenyl]-2-(4-methylpentan-2-yloxy)-6-propan-2-ylpyridine?

4-[2-[6-(1-tert-butylpyrazol-3-yl)oxy-5,5-dimethylhexan-2-yl]-5-chloro-4-propan-2-yloxyphenyl]-2-(4-methylpentan-2-yloxy)-6-propan-2-ylpyridine has a molecular weight of 640.35 g/mol, XLogP of 11.07, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-(1-tert-butylpyrazol-3-yl)oxy-5,5-dimethylhexan-2-yl]-5-chloro-4-propan-2-yloxyphenyl]-2-(4-methylpentan-2-yloxy)-6-propan-2-ylpyridine is sourced from PubChem (CID 139458866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).