tert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate

C21H26O3 — CID 18398662

IUPACtert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate
SMILESCc1ccc(-c2cc(OC(C)C)ccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H26O3/c1-14(2)23-17-11-12-18(20(22)24-21(4,5)6)19(13-17)16-9-7-15(3)8-10-16/h7-14H,1-6H3
InChIKeyYSNOYYUTVSVUFD-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.40
Rot. Bonds4

About tert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate

tert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate (PubChem CID 18398662) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Nametert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate
PubChem CID18398662
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Nametert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate
SMILESCc1ccc(-c2cc(OC(C)C)ccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H26O3/c1-14(2)23-17-11-12-18(20(22)24-21(4,5)6)19(13-17)16-9-7-15(3)8-10-16/h7-14H,1-6H3
InChIKeyYSNOYYUTVSVUFD-UHFFFAOYSA-N
XLogP5.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-4-propan-2-yloxybenzoic acid
CID 66737668
tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate
CID 175791059
ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate
CID 100990281
tert-butyl 4-[2-(1-acetyloxyethyl)phenyl]-2-methylbenzoate
CID 66699982
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
tert-butyl 2-(4-pentan-3-ylphenyl)benzoate
CID 57014037
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
tert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate
CID 67575120
(1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate
CID 141167332
tert-butyl 5-methyl-2-sulfamoylbenzoate
CID 141088052
3-(4-fluorophenyl)-N-methyl-7-propan-2-yloxynaphthalene-2-carboxamide
CID 143141519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate?
The IUPAC name of tert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate (CID 18398662) is tert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate.
What is the SMILES notation for tert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate?
The canonical SMILES for tert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate is Cc1ccc(-c2cc(OC(C)C)ccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate?
The InChIKey is YSNOYYUTVSVUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-14(2)23-17-11-12-18(20(22)24-21(4,5)6)19(13-17)16-9-7-15(3)8-10-16/h7-14H,1-6H3.
What are the key properties of tert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate?
tert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate has a molecular weight of 326.44 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate is sourced from PubChem (CID 18398662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).