4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]phenyl]-2-oxoethyl]cyclobutyl]oxybenzonitrile;methane;4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]benzoic acid

C66H89Cl2N3O11 — CID 165099823

About 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]phenyl]-2-oxoethyl]cyclobutyl]oxybenzonitrile;methane;4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]benzoic acid

4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]phenyl]-2-oxoethyl]cyclobutyl]oxybenzonitrile;methane;4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]benzoic acid (PubChem CID 165099823) has the molecular formula C66H89Cl2N3O11 and a molecular weight of 1171.35 g/mol. Its IUPAC name is 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]phenyl]-2-oxoethyl]cyclobutyl]oxybenzonitrile;methane;4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]benzoic acid.

Molecular Properties

• Compound Name: 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]phenyl]-2-oxoethyl]cyclobutyl]oxybenzonitrile;methane;4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]benzoic acid
• PubChem CID: 165099823
• Molecular Formula: C66H89Cl2N3O11
• Molecular Weight: 1171.35 g/mol
• Exact Mass: 1169.59
• IUPAC Name: 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]phenyl]-2-oxoethyl]cyclobutyl]oxybenzonitrile;methane;4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]benzoic acid
• SMILES: C.CC1(C)C(CC(=O)c2ccc(CCCOCCOC3CCCCO3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.CC1(C)C(N)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.O=C(O)c1ccc(CCCOCCOC2CCCCO2)cc1
• InChI: InChI=1S/C33H42ClNO5.C17H24O5.C15H19ClN2O.CH4/c1-32(2)29(33(3,4)31(32)40-26-15-14-25(22-35)27(34)20-26)21-28(36)24-12-10-23(11-13-24)8-7-16-37-18-19-39-30-9-5-6-17-38-30;18-17(19)15-8-6-14(7-9-15)4-3-10-20-12-13-22-16-5-1-2-11-21-16;1-14(2)12(18)15(3,4)13(14)19-10-6-5-9(8-17)11(16)7-10;/h10-15,20,29-31H,5-9,16-19,21H2,1-4H3;6-9,16H,1-5,10-13H2,(H,18,19);5-7,12-13H,18H2,1-4H3;1H4
• InChIKey: YDDMVTXKTSTGMQ-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 201.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.35
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]phenyl]-2-oxoethyl]cyclobutyl]oxybenzonitrile;methane;4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]benzoic acid?

The IUPAC name of 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]phenyl]-2-oxoethyl]cyclobutyl]oxybenzonitrile;methane;4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]benzoic acid (CID 165099823) is 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]phenyl]-2-oxoethyl]cyclobutyl]oxybenzonitrile;methane;4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]benzoic acid.

What is the SMILES notation for 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]phenyl]-2-oxoethyl]cyclobutyl]oxybenzonitrile;methane;4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]benzoic acid?

The canonical SMILES for 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]phenyl]-2-oxoethyl]cyclobutyl]oxybenzonitrile;methane;4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]benzoic acid is C.CC1(C)C(CC(=O)c2ccc(CCCOCCOC3CCCCO3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.CC1(C)C(N)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.O=C(O)c1ccc(CCCOCCOC2CCCCO2)cc1.

What is the InChIKey of 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]phenyl]-2-oxoethyl]cyclobutyl]oxybenzonitrile;methane;4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]benzoic acid?

The InChIKey is YDDMVTXKTSTGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClNO5.C17H24O5.C15H19ClN2O.CH4/c1-32(2)29(33(3,4)31(32)40-26-15-14-25(22-35)27(34)20-26)21-28(36)24-12-10-23(11-13-24)8-7-16-37-18-19-39-30-9-5-6-17-38-30;18-17(19)15-8-6-14(7-9-15)4-3-10-20-12-13-22-16-5-1-2-11-21-16;1-14(2)12(18)15(3,4)13(14)19-10-6-5-9(8-17)11(16)7-10;/h10-15,20,29-31H,5-9,16-19,21H2,1-4H3;6-9,16H,1-5,10-13H2,(H,18,19);5-7,12-13H,18H2,1-4H3;1H4.

What are the key properties of 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]phenyl]-2-oxoethyl]cyclobutyl]oxybenzonitrile;methane;4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]benzoic acid?

4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]phenyl]-2-oxoethyl]cyclobutyl]oxybenzonitrile;methane;4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]benzoic acid has a molecular weight of 1171.35 g/mol, XLogP of 14.27, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]phenyl]-2-oxoethyl]cyclobutyl]oxybenzonitrile;methane;4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]benzoic acid is sourced from PubChem (CID 165099823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).