[4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate

C21H26O4 — CID 138720764

IUPAC[4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate
SMILESCCC(C)(C)c1ccc(COC(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C21H26O4/c1-6-21(2,3)17-9-7-15(8-10-17)14-25-20(22)16-11-18(23-4)13-19(12-16)24-5/h7-13H,6,14H2,1-5H3
InChIKeyCUZVFOFEULWFSJ-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.75
Rot. Bonds7

About [4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate

[4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate (PubChem CID 138720764) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate
PubChem CID138720764
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name[4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate
SMILESCCC(C)(C)c1ccc(COC(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C21H26O4/c1-6-21(2,3)17-9-7-15(8-10-17)14-25-20(22)16-11-18(23-4)13-19(12-16)24-5/h7-13H,6,14H2,1-5H3
InChIKeyCUZVFOFEULWFSJ-UHFFFAOYSA-N
XLogP4.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-tert-butylphenyl)methyl 3,5-dihydroxybenzoate
CID 137442324
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629800
[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
CID 23010917
methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
CID 135035006
pyridin-4-ylmethyl 3-amino-5-methoxybenzoate
CID 81091463
methyl 5-[(3,5-dimethoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2516450
[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8528824
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate
CID 50929520
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
ethyl 3-methoxy-5-(trifluoromethoxy)benzoate
CID 164894988

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate?
The IUPAC name of [4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate (CID 138720764) is [4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate.
What is the SMILES notation for [4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate?
The canonical SMILES for [4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate is CCC(C)(C)c1ccc(COC(=O)c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of [4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate?
The InChIKey is CUZVFOFEULWFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-6-21(2,3)17-9-7-15(8-10-17)14-25-20(22)16-11-18(23-4)13-19(12-16)24-5/h7-13H,6,14H2,1-5H3.
What are the key properties of [4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate?
[4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate has a molecular weight of 342.44 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate is sourced from PubChem (CID 138720764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).