(4-phenylphenoxy)methyl 2-methylbutanoate

C18H20O3 — CID 58925073

IUPAC(4-phenylphenoxy)methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H20O3/c1-3-14(2)18(19)21-13-20-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3
InChIKeyZJRHSPRKTOLMEF-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.28
Rot. Bonds6

About (4-phenylphenoxy)methyl 2-methylbutanoate

(4-phenylphenoxy)methyl 2-methylbutanoate (PubChem CID 58925073) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (4-phenylphenoxy)methyl 2-methylbutanoate.

Molecular Properties

Compound Name(4-phenylphenoxy)methyl 2-methylbutanoate
PubChem CID58925073
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(4-phenylphenoxy)methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H20O3/c1-3-14(2)18(19)21-13-20-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3
InChIKeyZJRHSPRKTOLMEF-UHFFFAOYSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
[2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate
CID 155607341
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
1-(ethoxymethoxy)-4-phenylbenzene
CID 146557132
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
4-methyl-3-(4-phenylphenoxy)hexan-2-one
CID 67565039
1,1'-biphenyl;phosphono 2-methylbutanoate
CID 174600883
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid
CID 20773784
[4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate
CID 158247911
1-(4-phenylphenoxy)butan-2-amine
CID 62039154
1-(4-phenylphenoxy)butan-2-one
CID 62041258

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenoxy)methyl 2-methylbutanoate?
The IUPAC name of (4-phenylphenoxy)methyl 2-methylbutanoate (CID 58925073) is (4-phenylphenoxy)methyl 2-methylbutanoate.
What is the SMILES notation for (4-phenylphenoxy)methyl 2-methylbutanoate?
The canonical SMILES for (4-phenylphenoxy)methyl 2-methylbutanoate is CCC(C)C(=O)OCOc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenoxy)methyl 2-methylbutanoate?
The InChIKey is ZJRHSPRKTOLMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-3-14(2)18(19)21-13-20-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3.
What are the key properties of (4-phenylphenoxy)methyl 2-methylbutanoate?
(4-phenylphenoxy)methyl 2-methylbutanoate has a molecular weight of 284.36 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenoxy)methyl 2-methylbutanoate is sourced from PubChem (CID 58925073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).