1-benzhydryl-5-tert-butyl-2-methoxy-3-methylbenzene;ethane

C29H40O — CID 145349337

IUPAC1-benzhydryl-5-tert-butyl-2-methoxy-3-methylbenzene;ethane
SMILESCC.CC.COc1c(C)cc(C(C)(C)C)cc1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28O.2C2H6/c1-18-16-21(25(2,3)4)17-22(24(18)26-5)23(19-12-8-6-9-13-19)20-14-10-7-11-15-20;2*1-2/h6-17,23H,1-5H3;2*1-2H3
InChIKeyIAAVPQFZSJJXPX-UHFFFAOYSA-N
MW404.64 g/mol
LogP8.53
Rot. Bonds4

About 1-benzhydryl-5-tert-butyl-2-methoxy-3-methylbenzene;ethane

1-benzhydryl-5-tert-butyl-2-methoxy-3-methylbenzene;ethane (PubChem CID 145349337) has the molecular formula C29H40O and a molecular weight of 404.64 g/mol. Its IUPAC name is 1-benzhydryl-5-tert-butyl-2-methoxy-3-methylbenzene;ethane.

Molecular Properties

Compound Name1-benzhydryl-5-tert-butyl-2-methoxy-3-methylbenzene;ethane
PubChem CID145349337
Molecular FormulaC29H40O
Molecular Weight404.64 g/mol
Exact Mass404.31
IUPAC Name1-benzhydryl-5-tert-butyl-2-methoxy-3-methylbenzene;ethane
SMILESCC.CC.COc1c(C)cc(C(C)(C)C)cc1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28O.2C2H6/c1-18-16-21(25(2,3)4)17-22(24(18)26-5)23(19-12-8-6-9-13-19)20-14-10-7-11-15-20;2*1-2/h6-17,23H,1-5H3;2*1-2H3
InChIKeyIAAVPQFZSJJXPX-UHFFFAOYSA-N
XLogP8.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2-benzhydryl-4-tert-butyl-6-methylphenoxy)phosphane;ethane
CID 145139509
1-benzhydryl-5-tert-butyl-3-ethenyl-2-methoxybenzene
CID 126624230
5-tert-butyl-1,2-dimethoxy-3-methylbenzene;ethane
CID 143060734
1,3-dibenzhydryl-5-methoxy-2-methylbenzene
CID 170203409
(2-benzhydryl-4-tert-butyl-3,6-dimethylphenoxy)phosphane;ethane
CID 143947913
1-tert-butyl-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 102293623
[4-[(4-methoxy-3,5-dimethylphenyl)-phenylmethyl]-2,6-dimethylphenyl]methanol
CID 158830196
[(4-methoxy-2,3,5-trimethylphenyl)-phenylmethyl]phosphane
CID 87085516
(5-tert-butyl-2-methoxyphenyl)-phenylmethanol
CID 171366960
(3-benzhydryl-2-methoxyphenoxy)-tert-butyl-diphenylsilane
CID 173074395
2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diamine
CID 175021403
5-tert-butyl-2-methoxy-3-methylaniline
CID 21353746

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-5-tert-butyl-2-methoxy-3-methylbenzene;ethane?
The IUPAC name of 1-benzhydryl-5-tert-butyl-2-methoxy-3-methylbenzene;ethane (CID 145349337) is 1-benzhydryl-5-tert-butyl-2-methoxy-3-methylbenzene;ethane.
What is the SMILES notation for 1-benzhydryl-5-tert-butyl-2-methoxy-3-methylbenzene;ethane?
The canonical SMILES for 1-benzhydryl-5-tert-butyl-2-methoxy-3-methylbenzene;ethane is CC.CC.COc1c(C)cc(C(C)(C)C)cc1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-5-tert-butyl-2-methoxy-3-methylbenzene;ethane?
The InChIKey is IAAVPQFZSJJXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O.2C2H6/c1-18-16-21(25(2,3)4)17-22(24(18)26-5)23(19-12-8-6-9-13-19)20-14-10-7-11-15-20;2*1-2/h6-17,23H,1-5H3;2*1-2H3.
What are the key properties of 1-benzhydryl-5-tert-butyl-2-methoxy-3-methylbenzene;ethane?
1-benzhydryl-5-tert-butyl-2-methoxy-3-methylbenzene;ethane has a molecular weight of 404.64 g/mol, XLogP of 8.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-5-tert-butyl-2-methoxy-3-methylbenzene;ethane is sourced from PubChem (CID 145349337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).