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

IUPAC1-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
SMILESC#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
InChIInChI=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
InChIKeyOHOCBLLPJDVSQW-UHFFFAOYSA-N
MW742.53 g/mol
LogP15.05
Rot. Bonds5

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 Name1-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 CID159996071
Molecular FormulaC51H64ClNO
Molecular Weight742.53 g/mol
Exact Mass741.47
IUPAC Name1-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
SMILESC#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
InChIInChI=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
InChIKeyOHOCBLLPJDVSQW-UHFFFAOYSA-N
XLogP15.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.53
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-methylbenzene;ethane;1-methoxy-4-methylbenzene
CID 145316184
4-methoxy(13C)benzonitrile
CID 175991125
4-[1-(4-chlorophenyl)ethyl]benzonitrile
CID 77428758
4-[1-(4-methoxyphenyl)ethoxy]benzonitrile
CID 117052702
methanol;1-methoxy-4-[2-(4-propan-2-ylphenyl)propan-2-yl]benzene
CID 144743530
1-butan-2-yl-4-[2-(4-methylphenyl)ethyl]benzene;1-tert-butyl-4-[2-(4-methylphenyl)ethyl]benzene;1-chloro-4-[2-(4-methylphenyl)ethyl]benzene;1-ethyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methoxy-4-[2-(4-methylphenyl)ethyl]benzene;heptakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-(4-propan-2-ylphenyl)ethyl]benzene;1-methyl-4-[2-(4-propylphenyl)ethyl]benzene
CID 158740127
4-[(1R)-1-(4-methylphenyl)ethyl]benzonitrile
CID 143144069
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene
CID 46854286
1-tert-butyl-4-ethynylbenzene;ethane
CID 143373231
1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile
CID 159355168
1-bromo-4-tert-butylbenzene;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-4-methoxybenzene;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene
CID 161187572

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).