1-tert-butyl-4-methoxybenzene;1-chloro-4-propan-2-ylbenzene;1-ethynyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile

C₅₁H₆₄ClNO — CID 159996071

About 1-tert-butyl-4-methoxybenzene;1-chloro-4-propan-2-ylbenzene;1-ethynyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile

1-tert-butyl-4-methoxybenzene;1-chloro-4-propan-2-ylbenzene;1-ethynyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile (PubChem CID 159996071) has the molecular formula C₅₁H₆₄ClNO and a molecular weight of 742.53 g/mol. Its IUPAC name is 1-tert-butyl-4-methoxybenzene;1-chloro-4-propan-2-ylbenzene;1-ethynyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile.

Molecular Properties

• Compound Name: 1-tert-butyl-4-methoxybenzene;1-chloro-4-propan-2-ylbenzene;1-ethynyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile
• PubChem CID: 159996071
• Molecular Formula: C₅₁H₆₄ClNO
• Molecular Weight: 742.53 g/mol
• Exact Mass: 741.47
• IUPAC Name: 1-tert-butyl-4-methoxybenzene;1-chloro-4-propan-2-ylbenzene;1-ethynyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile
• SMILES: C#Cc1ccc(C(C)C)cc1.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(Cl)cc1.COc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)C)cc1
• InChI: InChI=1S/C11H16O.C11H12.C10H11N.C10H14.C9H11Cl/c1-11(2,3)9-5-7-10(12-4)8-6-9;1-4-10-5-7-11(8-6-10)9(2)3;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8/h5-8H,1-4H3;1,5-9H,2-3H3;3-6,8H,1-2H3;4-8H,1-3H3;3-7H,1-2H3
• InChIKey: OHOCBLLPJDVSQW-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.53
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methoxybenzene;1-chloro-4-propan-2-ylbenzene;1-ethynyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile?

The IUPAC name of 1-tert-butyl-4-methoxybenzene;1-chloro-4-propan-2-ylbenzene;1-ethynyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile (CID 159996071) is 1-tert-butyl-4-methoxybenzene;1-chloro-4-propan-2-ylbenzene;1-ethynyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile.

What is the SMILES notation for 1-tert-butyl-4-methoxybenzene;1-chloro-4-propan-2-ylbenzene;1-ethynyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile?

The canonical SMILES for 1-tert-butyl-4-methoxybenzene;1-chloro-4-propan-2-ylbenzene;1-ethynyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile is C#Cc1ccc(C(C)C)cc1.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(Cl)cc1.COc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)C)cc1.

What is the InChIKey of 1-tert-butyl-4-methoxybenzene;1-chloro-4-propan-2-ylbenzene;1-ethynyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile?

The InChIKey is OHOCBLLPJDVSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C11H12.C10H11N.C10H14.C9H11Cl/c1-11(2,3)9-5-7-10(12-4)8-6-9;1-4-10-5-7-11(8-6-10)9(2)3;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8/h5-8H,1-4H3;1,5-9H,2-3H3;3-6,8H,1-2H3;4-8H,1-3H3;3-7H,1-2H3.

What are the key properties of 1-tert-butyl-4-methoxybenzene;1-chloro-4-propan-2-ylbenzene;1-ethynyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile?

1-tert-butyl-4-methoxybenzene;1-chloro-4-propan-2-ylbenzene;1-ethynyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile has a molecular weight of 742.53 g/mol, XLogP of 15.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-methoxybenzene;1-chloro-4-propan-2-ylbenzene;1-ethynyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile is sourced from PubChem (CID 159996071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159996071 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.