methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate

C28H33NO2 — CID 134274011

IUPACmethyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
SMILESCOC(=O)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H33NO2/c1-27(2,3)21-10-16-24(17-11-21)29(23-14-8-20(9-15-23)26(30)31-7)25-18-12-22(13-19-25)28(4,5)6/h8-19H,1-7H3
InChIKeyTUNQUHXUGBUKMJ-UHFFFAOYSA-N
MW415.58 g/mol
LogP7.54
Rot. Bonds4

About methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate

methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate (PubChem CID 134274011) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
PubChem CID134274011
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Namemethyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
SMILESCOC(=O)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H33NO2/c1-27(2,3)21-10-16-24(17-11-21)29(23-14-8-20(9-15-23)26(30)31-7)25-18-12-22(13-19-25)28(4,5)6/h8-19H,1-7H3
InChIKeyTUNQUHXUGBUKMJ-UHFFFAOYSA-N
XLogP7.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate
CID 139675985
methyl 4-(2-aminopropan-2-yl)benzoate;hydrochloride
CID 75365746
methyl 4-[2-(hydroxyamino)propan-2-yl]benzoate
CID 10330711
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644
methyl 4-(1,1-difluoropropyl)benzoate
CID 116991958
methyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate
CID 24814387
methyl 4-(N-naphthalen-2-ylanilino)benzoate
CID 165349713

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate?
The IUPAC name of methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate (CID 134274011) is methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate.
What is the SMILES notation for methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate?
The canonical SMILES for methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate is COC(=O)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate?
The InChIKey is TUNQUHXUGBUKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO2/c1-27(2,3)21-10-16-24(17-11-21)29(23-14-8-20(9-15-23)26(30)31-7)25-18-12-22(13-19-25)28(4,5)6/h8-19H,1-7H3.
What are the key properties of methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate?
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate has a molecular weight of 415.58 g/mol, XLogP of 7.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate is sourced from PubChem (CID 134274011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).