benzamide;(4-tert-butyl-2-phenylphenyl) benzoate

C30H29NO3 — CID 146420990

IUPACbenzamide;(4-tert-butyl-2-phenylphenyl) benzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2ccccc2)c(-c2ccccc2)c1.NC(=O)c1ccccc1
InChIInChI=1S/C23H22O2.C7H7NO/c1-23(2,3)19-14-15-21(20(16-19)17-10-6-4-7-11-17)25-22(24)18-12-8-5-9-13-18;8-7(9)6-4-2-1-3-5-6/h4-16H,1-3H3;1-5H,(H2,8,9)
InChIKeyZDTXQOSQGGJFOG-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.66
Rot. Bonds4

About benzamide;(4-tert-butyl-2-phenylphenyl) benzoate

benzamide;(4-tert-butyl-2-phenylphenyl) benzoate (PubChem CID 146420990) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is benzamide;(4-tert-butyl-2-phenylphenyl) benzoate.

Molecular Properties

Compound Namebenzamide;(4-tert-butyl-2-phenylphenyl) benzoate
PubChem CID146420990
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Namebenzamide;(4-tert-butyl-2-phenylphenyl) benzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2ccccc2)c(-c2ccccc2)c1.NC(=O)c1ccccc1
InChIInChI=1S/C23H22O2.C7H7NO/c1-23(2,3)19-14-15-21(20(16-19)17-10-6-4-7-11-17)25-22(24)18-12-8-5-9-13-18;8-7(9)6-4-2-1-3-5-6/h4-16H,1-3H3;1-5H,(H2,8,9)
InChIKeyZDTXQOSQGGJFOG-UHFFFAOYSA-N
XLogP6.66
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate
CID 67425020
[4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate
CID 54218261
benzoyl 2-benzoyloxy-5-tert-butylbenzoate
CID 169004309
[5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate
CID 71511931
3-benzoyloxy-4-phenylbenzoic acid
CID 19859975
(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
CID 172878022
[2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate
CID 56612248
[4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate
CID 135225860
(2-tert-butylphenyl) benzoate
CID 734595
3-tert-butyl-4-phenylbenzamide
CID 18779086
(4-methyl-2-phenylphenyl) carbamate
CID 68986573
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995

Frequently Asked Questions

What is the IUPAC name of benzamide;(4-tert-butyl-2-phenylphenyl) benzoate?
The IUPAC name of benzamide;(4-tert-butyl-2-phenylphenyl) benzoate (CID 146420990) is benzamide;(4-tert-butyl-2-phenylphenyl) benzoate.
What is the SMILES notation for benzamide;(4-tert-butyl-2-phenylphenyl) benzoate?
The canonical SMILES for benzamide;(4-tert-butyl-2-phenylphenyl) benzoate is CC(C)(C)c1ccc(OC(=O)c2ccccc2)c(-c2ccccc2)c1.NC(=O)c1ccccc1.
What is the InChIKey of benzamide;(4-tert-butyl-2-phenylphenyl) benzoate?
The InChIKey is ZDTXQOSQGGJFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2.C7H7NO/c1-23(2,3)19-14-15-21(20(16-19)17-10-6-4-7-11-17)25-22(24)18-12-8-5-9-13-18;8-7(9)6-4-2-1-3-5-6/h4-16H,1-3H3;1-5H,(H2,8,9).
What are the key properties of benzamide;(4-tert-butyl-2-phenylphenyl) benzoate?
benzamide;(4-tert-butyl-2-phenylphenyl) benzoate has a molecular weight of 451.57 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;(4-tert-butyl-2-phenylphenyl) benzoate is sourced from PubChem (CID 146420990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).