3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline

C53H46ClN5O6 — CID 91476345

About 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline

3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline (PubChem CID 91476345) has the molecular formula C53H46ClN5O6 and a molecular weight of 884.43 g/mol. Its IUPAC name is 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline.

Molecular Properties

• Compound Name: 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
• PubChem CID: 91476345
• Molecular Formula: C53H46ClN5O6
• Molecular Weight: 884.43 g/mol
• Exact Mass: 883.31
• IUPAC Name: 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
• SMILES: CC(=O)C(C)Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.c1cc(OCc2ccc3ccccc3n2)cc(OCc2ccccc2Cc2ncn[nH]2)c1
• InChI: InChI=1S/C27H24ClNO4.C26H22N4O2/c1-18(30)19(2)33-27-21(8-5-11-25(27)28)16-31-23-9-6-10-24(15-23)32-17-22-14-13-20-7-3-4-12-26(20)29-22;1-2-8-21(20(7-1)14-26-27-18-28-30-26)16-31-23-9-5-10-24(15-23)32-17-22-13-12-19-6-3-4-11-25(19)29-22/h3-15,19H,16-17H2,1-2H3;1-13,15,18H,14,16-17H2,(H,27,28,30)
• InChIKey: PDAULVCXLKVQOC-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 130.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.43
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?

The IUPAC name of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline (CID 91476345) is 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline.

What is the SMILES notation for 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?

The canonical SMILES for 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline is CC(=O)C(C)Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.c1cc(OCc2ccc3ccccc3n2)cc(OCc2ccccc2Cc2ncn[nH]2)c1.

What is the InChIKey of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?

The InChIKey is PDAULVCXLKVQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO4.C26H22N4O2/c1-18(30)19(2)33-27-21(8-5-11-25(27)28)16-31-23-9-6-10-24(15-23)32-17-22-14-13-20-7-3-4-12-26(20)29-22;1-2-8-21(20(7-1)14-26-27-18-28-30-26)16-31-23-9-5-10-24(15-23)32-17-22-13-12-19-6-3-4-11-25(19)29-22/h3-15,19H,16-17H2,1-2H3;1-13,15,18H,14,16-17H2,(H,27,28,30).

What are the key properties of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?

3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline has a molecular weight of 884.43 g/mol, XLogP of 11.50, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 91476345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).