tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate

C21H26O3 — CID 66932009

IUPACtert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate
SMILESCCc1cc(C(=O)OC(C)(C)C)cc(C)c1OCc1ccccc1
InChIInChI=1S/C21H26O3/c1-6-17-13-18(20(22)24-21(3,4)5)12-15(2)19(17)23-14-16-10-8-7-9-11-16/h7-13H,6,14H2,1-5H3
InChIKeyHUFVRNQIODSYRY-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.09
Rot. Bonds5

About tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate

tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate (PubChem CID 66932009) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate
PubChem CID66932009
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Nametert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate
SMILESCCc1cc(C(=O)OC(C)(C)C)cc(C)c1OCc1ccccc1
InChIInChI=1S/C21H26O3/c1-6-17-13-18(20(22)24-21(3,4)5)12-15(2)19(17)23-14-16-10-8-7-9-11-16/h7-13H,6,14H2,1-5H3
InChIKeyHUFVRNQIODSYRY-UHFFFAOYSA-N
XLogP5.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
1-ethyl-3,5-dimethyl-2-phenylmethoxybenzene
CID 142077651
3,5-dimethyl-4-phenylmethoxybenzamide
CID 97179397
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate
CID 11813845
tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate
CID 10886822
2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone
CID 13440082
(E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 68674933
tert-butyl 3-ethyl-4-[(2R)-2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-5-methylbenzoate
CID 66931951
tert-butyl 2-phenylmethoxy-4-propanoylbenzoate
CID 70815239
tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
CID 11006693
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate?
The IUPAC name of tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate (CID 66932009) is tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate.
What is the SMILES notation for tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate?
The canonical SMILES for tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate is CCc1cc(C(=O)OC(C)(C)C)cc(C)c1OCc1ccccc1.
What is the InChIKey of tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate?
The InChIKey is HUFVRNQIODSYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-6-17-13-18(20(22)24-21(3,4)5)12-15(2)19(17)23-14-16-10-8-7-9-11-16/h7-13H,6,14H2,1-5H3.
What are the key properties of tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate?
tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate has a molecular weight of 326.44 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate is sourced from PubChem (CID 66932009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).