3-chloro-5-[6-chloro-3-[[5-[2-chloro-4-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline

C29H27Cl3FN3O5 — CID 89219548

About 3-chloro-5-[6-chloro-3-[[5-[2-chloro-4-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline

3-chloro-5-[6-chloro-3-[[5-[2-chloro-4-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline (PubChem CID 89219548) has the molecular formula C29H27Cl3FN3O5 and a molecular weight of 622.91 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-3-[[5-[2-chloro-4-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline.

Molecular Properties

• Compound Name: 3-chloro-5-[6-chloro-3-[[5-[2-chloro-4-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
• PubChem CID: 89219548
• Molecular Formula: C29H27Cl3FN3O5
• Molecular Weight: 622.91 g/mol
• Exact Mass: 621.10
• IUPAC Name: 3-chloro-5-[6-chloro-3-[[5-[2-chloro-4-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
• SMILES: CC1(C)O[C@@H](COc2ccc(-c3nnc(Cc4ccc(Cl)c(Oc5cc(N)cc(Cl)c5)c4F)o3)c(Cl)c2)C(C)(C)O1
• InChI: InChI=1S/C29H27Cl3FN3O5/c1-28(2)23(40-29(3,4)41-28)14-37-18-6-7-20(22(32)13-18)27-36-35-24(39-27)9-15-5-8-21(31)26(25(15)33)38-19-11-16(30)10-17(34)12-19/h5-8,10-13,23H,9,14,34H2,1-4H3/t23-/m0/s1
• InChIKey: DUVROIJTGMKOGA-QHCPKHFHSA-N
• XLogP: 8.11
• TPSA: 101.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.91
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-3-[[5-[2-chloro-4-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline?

The IUPAC name of 3-chloro-5-[6-chloro-3-[[5-[2-chloro-4-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline (CID 89219548) is 3-chloro-5-[6-chloro-3-[[5-[2-chloro-4-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline.

What is the SMILES notation for 3-chloro-5-[6-chloro-3-[[5-[2-chloro-4-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline?

The canonical SMILES for 3-chloro-5-[6-chloro-3-[[5-[2-chloro-4-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline is CC1(C)O[C@@H](COc2ccc(-c3nnc(Cc4ccc(Cl)c(Oc5cc(N)cc(Cl)c5)c4F)o3)c(Cl)c2)C(C)(C)O1.

What is the InChIKey of 3-chloro-5-[6-chloro-3-[[5-[2-chloro-4-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline?

The InChIKey is DUVROIJTGMKOGA-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H27Cl3FN3O5/c1-28(2)23(40-29(3,4)41-28)14-37-18-6-7-20(22(32)13-18)27-36-35-24(39-27)9-15-5-8-21(31)26(25(15)33)38-19-11-16(30)10-17(34)12-19/h5-8,10-13,23H,9,14,34H2,1-4H3/t23-/m0/s1.

What are the key properties of 3-chloro-5-[6-chloro-3-[[5-[2-chloro-4-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline?

3-chloro-5-[6-chloro-3-[[5-[2-chloro-4-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline has a molecular weight of 622.91 g/mol, XLogP of 8.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[6-chloro-3-[[5-[2-chloro-4-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline is sourced from PubChem (CID 89219548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).