methyl 4-[4-(2-methylbutoxy)phenyl]benzoate

C19H22O3 — CID 14323845

IUPACmethyl 4-[4-(2-methylbutoxy)phenyl]benzoate
SMILESCCC(C)COc1ccc(-c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H22O3/c1-4-14(2)13-22-18-11-9-16(10-12-18)15-5-7-17(8-6-15)19(20)21-3/h5-12,14H,4,13H2,1-3H3
InChIKeyYOIJQJAHSACLJD-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.57
Rot. Bonds6

About methyl 4-[4-(2-methylbutoxy)phenyl]benzoate

methyl 4-[4-(2-methylbutoxy)phenyl]benzoate (PubChem CID 14323845) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 4-[4-(2-methylbutoxy)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-methylbutoxy)phenyl]benzoate
PubChem CID14323845
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Namemethyl 4-[4-(2-methylbutoxy)phenyl]benzoate
SMILESCCC(C)COc1ccc(-c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H22O3/c1-4-14(2)13-22-18-11-9-16(10-12-18)15-5-7-17(8-6-15)19(20)21-3/h5-12,14H,4,13H2,1-3H3
InChIKeyYOIJQJAHSACLJD-UHFFFAOYSA-N
XLogP4.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-methylbutoxy)benzoate
CID 18342003
methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
CID 89447868
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449
methyl 4-[(2S)-2-(methylamino)propoxy]benzoate
CID 67404569
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
CID 160882435
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
CID 65019211

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-methylbutoxy)phenyl]benzoate?
The IUPAC name of methyl 4-[4-(2-methylbutoxy)phenyl]benzoate (CID 14323845) is methyl 4-[4-(2-methylbutoxy)phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-(2-methylbutoxy)phenyl]benzoate?
The canonical SMILES for methyl 4-[4-(2-methylbutoxy)phenyl]benzoate is CCC(C)COc1ccc(-c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[4-(2-methylbutoxy)phenyl]benzoate?
The InChIKey is YOIJQJAHSACLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-4-14(2)13-22-18-11-9-16(10-12-18)15-5-7-17(8-6-15)19(20)21-3/h5-12,14H,4,13H2,1-3H3.
What are the key properties of methyl 4-[4-(2-methylbutoxy)phenyl]benzoate?
methyl 4-[4-(2-methylbutoxy)phenyl]benzoate has a molecular weight of 298.38 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-methylbutoxy)phenyl]benzoate is sourced from PubChem (CID 14323845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).