1-chloro-4-propan-2-ylbenzene;1-chloro-2-(4-propan-2-ylphenyl)benzene;cumene;1-methyl-4-propan-2-ylbenzene;1-methyl-2-(4-propan-2-ylphenyl)benzene;1-phenyl-4-propan-2-ylbenzene

C74H86Cl2 — CID 161160758

IUPAC1-chloro-4-propan-2-ylbenzene;1-chloro-2-(4-propan-2-ylphenyl)benzene;cumene;1-methyl-4-propan-2-ylbenzene;1-methyl-2-(4-propan-2-ylphenyl)benzene;1-phenyl-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(-c2ccccc2Cl)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1ccccc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C16H18.C15H15Cl.C15H16.C10H14.C9H11Cl.C9H12/c1-12(2)14-8-10-15(11-9-14)16-7-5-4-6-13(16)3;1-11(2)12-7-9-13(10-8-12)14-5-3-4-6-15(14)16;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9/h4-12H,1-3H3;3-11H,1-2H3;3-12H,1-2H3;4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3
InChIKeyUPWRGXVQMQITCK-UHFFFAOYSA-N
MW1046.41 g/mol
LogP23.78
Rot. Bonds9

About 1-chloro-4-propan-2-ylbenzene;1-chloro-2-(4-propan-2-ylphenyl)benzene;cumene;1-methyl-4-propan-2-ylbenzene;1-methyl-2-(4-propan-2-ylphenyl)benzene;1-phenyl-4-propan-2-ylbenzene

1-chloro-4-propan-2-ylbenzene;1-chloro-2-(4-propan-2-ylphenyl)benzene;cumene;1-methyl-4-propan-2-ylbenzene;1-methyl-2-(4-propan-2-ylphenyl)benzene;1-phenyl-4-propan-2-ylbenzene (PubChem CID 161160758) has the molecular formula C74H86Cl2 and a molecular weight of 1046.41 g/mol. Its IUPAC name is 1-chloro-4-propan-2-ylbenzene;1-chloro-2-(4-propan-2-ylphenyl)benzene;cumene;1-methyl-4-propan-2-ylbenzene;1-methyl-2-(4-propan-2-ylphenyl)benzene;1-phenyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-4-propan-2-ylbenzene;1-chloro-2-(4-propan-2-ylphenyl)benzene;cumene;1-methyl-4-propan-2-ylbenzene;1-methyl-2-(4-propan-2-ylphenyl)benzene;1-phenyl-4-propan-2-ylbenzene
PubChem CID161160758
Molecular FormulaC74H86Cl2
Molecular Weight1046.41 g/mol
Exact Mass1044.61
IUPAC Name1-chloro-4-propan-2-ylbenzene;1-chloro-2-(4-propan-2-ylphenyl)benzene;cumene;1-methyl-4-propan-2-ylbenzene;1-methyl-2-(4-propan-2-ylphenyl)benzene;1-phenyl-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(-c2ccccc2Cl)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1ccccc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C16H18.C15H15Cl.C15H16.C10H14.C9H11Cl.C9H12/c1-12(2)14-8-10-15(11-9-14)16-7-5-4-6-13(16)3;1-11(2)12-7-9-13(10-8-12)14-5-3-4-6-15(14)16;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9/h4-12H,1-3H3;3-11H,1-2H3;3-12H,1-2H3;4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3
InChIKeyUPWRGXVQMQITCK-UHFFFAOYSA-N
XLogP23.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.41
LogP ≤ 523.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-chloro-4-propan-2-ylbenzene;1-chloro-2-(4-propan-2-ylphenyl)benzene;cumene;1-methyl-4-propan-2-ylbenzene;1-methyl-2-(4-propan-2-ylphenyl)benzene;1-phenyl-4-propan-2-ylbenzene with MolForge

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Related Compounds

1-methyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 58389745
1-methyl-2-(4-phenylphenyl)benzene
CID 144588078
1-methyl-2-[4-(2-phenylphenyl)phenyl]benzene
CID 58390061
cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
CID 159265894
4-chloro-2-methyl-1-(4-propan-2-ylphenyl)benzene
CID 71243768
1-chloro-2-phenyl-4-propan-2-ylbenzene
CID 59853112
1-methyl-2-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892346
1-chloro-2-(4-chlorophenyl)benzene;dichloromethane
CID 175257983
1-methyl-4-(4-methylphenyl)-2-phenylbenzene
CID 18683184
ethane;1-methyl-2-(3-phenylphenyl)benzene;1-methyl-2-(4-phenylphenyl)benzene;1-methyl-3-(2-phenylphenyl)benzene;1-methyl-3-(3-phenylphenyl)benzene;1-methyl-3-(4-phenylphenyl)benzene;1-methyl-4-(3-phenylphenyl)benzene
CID 158292689
1-methyl-2-[2-[4-(2-methylphenyl)phenyl]phenyl]benzene
CID 58892394
1-methyl-2-[2-(4-phenylphenyl)phenyl]benzene;1-methyl-2-[3-(3-phenylphenyl)phenyl]benzene;1-methyl-2-[3-(4-phenylphenyl)phenyl]benzene;1-methyl-3-[2-(4-phenylphenyl)phenyl]benzene;1-methyl-4-[2-(4-phenylphenyl)phenyl]benzene
CID 157433128

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-propan-2-ylbenzene;1-chloro-2-(4-propan-2-ylphenyl)benzene;cumene;1-methyl-4-propan-2-ylbenzene;1-methyl-2-(4-propan-2-ylphenyl)benzene;1-phenyl-4-propan-2-ylbenzene?
The IUPAC name of 1-chloro-4-propan-2-ylbenzene;1-chloro-2-(4-propan-2-ylphenyl)benzene;cumene;1-methyl-4-propan-2-ylbenzene;1-methyl-2-(4-propan-2-ylphenyl)benzene;1-phenyl-4-propan-2-ylbenzene (CID 161160758) is 1-chloro-4-propan-2-ylbenzene;1-chloro-2-(4-propan-2-ylphenyl)benzene;cumene;1-methyl-4-propan-2-ylbenzene;1-methyl-2-(4-propan-2-ylphenyl)benzene;1-phenyl-4-propan-2-ylbenzene.
What is the SMILES notation for 1-chloro-4-propan-2-ylbenzene;1-chloro-2-(4-propan-2-ylphenyl)benzene;cumene;1-methyl-4-propan-2-ylbenzene;1-methyl-2-(4-propan-2-ylphenyl)benzene;1-phenyl-4-propan-2-ylbenzene?
The canonical SMILES for 1-chloro-4-propan-2-ylbenzene;1-chloro-2-(4-propan-2-ylphenyl)benzene;cumene;1-methyl-4-propan-2-ylbenzene;1-methyl-2-(4-propan-2-ylphenyl)benzene;1-phenyl-4-propan-2-ylbenzene is CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(-c2ccccc2Cl)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1ccccc1-c1ccc(C(C)C)cc1.
What is the InChIKey of 1-chloro-4-propan-2-ylbenzene;1-chloro-2-(4-propan-2-ylphenyl)benzene;cumene;1-methyl-4-propan-2-ylbenzene;1-methyl-2-(4-propan-2-ylphenyl)benzene;1-phenyl-4-propan-2-ylbenzene?
The InChIKey is UPWRGXVQMQITCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.C15H15Cl.C15H16.C10H14.C9H11Cl.C9H12/c1-12(2)14-8-10-15(11-9-14)16-7-5-4-6-13(16)3;1-11(2)12-7-9-13(10-8-12)14-5-3-4-6-15(14)16;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9/h4-12H,1-3H3;3-11H,1-2H3;3-12H,1-2H3;4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3.
What are the key properties of 1-chloro-4-propan-2-ylbenzene;1-chloro-2-(4-propan-2-ylphenyl)benzene;cumene;1-methyl-4-propan-2-ylbenzene;1-methyl-2-(4-propan-2-ylphenyl)benzene;1-phenyl-4-propan-2-ylbenzene?
1-chloro-4-propan-2-ylbenzene;1-chloro-2-(4-propan-2-ylphenyl)benzene;cumene;1-methyl-4-propan-2-ylbenzene;1-methyl-2-(4-propan-2-ylphenyl)benzene;1-phenyl-4-propan-2-ylbenzene has a molecular weight of 1046.41 g/mol, XLogP of 23.78, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-propan-2-ylbenzene;1-chloro-2-(4-propan-2-ylphenyl)benzene;cumene;1-methyl-4-propan-2-ylbenzene;1-methyl-2-(4-propan-2-ylphenyl)benzene;1-phenyl-4-propan-2-ylbenzene is sourced from PubChem (CID 161160758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).