1,3-ditert-butyl-5-methyl-2-[(1R,2S)-2-phenylcyclopropyl]benzene

C24H32 — CID 135068964

IUPAC1,3-ditert-butyl-5-methyl-2-[(1R,2S)-2-phenylcyclopropyl]benzene
SMILESCc1cc(C(C)(C)C)c([C@@H]2C[C@@H]2c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C24H32/c1-16-13-20(23(2,3)4)22(21(14-16)24(5,6)7)19-15-18(19)17-11-9-8-10-12-17/h8-14,18-19H,15H2,1-7H3/t18-,19-/m1/s1
InChIKeyNAZITGVRSPGBLK-RTBURBONSA-N
MW320.52 g/mol
LogP6.86
Rot. Bonds2

About 1,3-ditert-butyl-5-methyl-2-[(1R,2S)-2-phenylcyclopropyl]benzene

1,3-ditert-butyl-5-methyl-2-[(1R,2S)-2-phenylcyclopropyl]benzene (PubChem CID 135068964) has the molecular formula C24H32 and a molecular weight of 320.52 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-methyl-2-[(1R,2S)-2-phenylcyclopropyl]benzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-methyl-2-[(1R,2S)-2-phenylcyclopropyl]benzene
PubChem CID135068964
Molecular FormulaC24H32
Molecular Weight320.52 g/mol
Exact Mass320.25
IUPAC Name1,3-ditert-butyl-5-methyl-2-[(1R,2S)-2-phenylcyclopropyl]benzene
SMILESCc1cc(C(C)(C)C)c([C@@H]2C[C@@H]2c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C24H32/c1-16-13-20(23(2,3)4)22(21(14-16)24(5,6)7)19-15-18(19)17-11-9-8-10-12-17/h8-14,18-19H,15H2,1-7H3/t18-,19-/m1/s1
InChIKeyNAZITGVRSPGBLK-RTBURBONSA-N
XLogP6.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-tert-butyl-2-[(4R,5R)-4,5-diphenylimidazolidin-2-yl]-5-methylphenol
CID 100981555
2-tert-butyl-6-[2-(3,4-diphenylcyclopentyl)phenyl]-4-methylphenol;carbanide;dichlorotitanium
CID 166006366
1,3-ditert-butyl-2-cyclopropyl-5-methylbenzene;methane
CID 167499683
[(1S)-2-tert-butylcyclopropyl]benzene
CID 59541250
2-[(1S,2S)-2-phenylcyclopropyl]propan-2-ol
CID 102315759
tert-butylbenzene;1,3,5-trimethylbenzene
CID 173429948
5-tert-butyl-1,3-difluoro-2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzene
CID 70988991
1-chloro-4-(2-phenylcyclopropyl)benzene
CID 5162571
4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid
CID 138543180
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
2-tert-butyl-4-methyl-6-phenylphenol
CID 14315744
5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene
CID 141144536

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-methyl-2-[(1R,2S)-2-phenylcyclopropyl]benzene?
The IUPAC name of 1,3-ditert-butyl-5-methyl-2-[(1R,2S)-2-phenylcyclopropyl]benzene (CID 135068964) is 1,3-ditert-butyl-5-methyl-2-[(1R,2S)-2-phenylcyclopropyl]benzene.
What is the SMILES notation for 1,3-ditert-butyl-5-methyl-2-[(1R,2S)-2-phenylcyclopropyl]benzene?
The canonical SMILES for 1,3-ditert-butyl-5-methyl-2-[(1R,2S)-2-phenylcyclopropyl]benzene is Cc1cc(C(C)(C)C)c([C@@H]2C[C@@H]2c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-5-methyl-2-[(1R,2S)-2-phenylcyclopropyl]benzene?
The InChIKey is NAZITGVRSPGBLK-RTBURBONSA-N. The full InChI is InChI=1S/C24H32/c1-16-13-20(23(2,3)4)22(21(14-16)24(5,6)7)19-15-18(19)17-11-9-8-10-12-17/h8-14,18-19H,15H2,1-7H3/t18-,19-/m1/s1.
What are the key properties of 1,3-ditert-butyl-5-methyl-2-[(1R,2S)-2-phenylcyclopropyl]benzene?
1,3-ditert-butyl-5-methyl-2-[(1R,2S)-2-phenylcyclopropyl]benzene has a molecular weight of 320.52 g/mol, XLogP of 6.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-methyl-2-[(1R,2S)-2-phenylcyclopropyl]benzene is sourced from PubChem (CID 135068964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).