methyl 3-methyl-2-(4-phenylphenyl)butanoate

C18H20O2 — CID 65454371

IUPACmethyl 3-methyl-2-(4-phenylphenyl)butanoate
SMILESCOC(=O)C(c1ccc(-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C18H20O2/c1-13(2)17(18(19)20-3)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13,17H,1-3H3
InChIKeyAMRFAQAEUQVPPG-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.27
Rot. Bonds4

About methyl 3-methyl-2-(4-phenylphenyl)butanoate

methyl 3-methyl-2-(4-phenylphenyl)butanoate (PubChem CID 65454371) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is methyl 3-methyl-2-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(4-phenylphenyl)butanoate
PubChem CID65454371
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Namemethyl 3-methyl-2-(4-phenylphenyl)butanoate
SMILESCOC(=O)C(c1ccc(-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C18H20O2/c1-13(2)17(18(19)20-3)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13,17H,1-3H3
InChIKeyAMRFAQAEUQVPPG-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-chloro-2-(4-phenylphenyl)acetate
CID 55048098
methyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 54430210
methyl 3-methyl-4-oxo-2-phenylpentanoate
CID 101419627
(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate
CID 18381033
methyl (2R)-2-(4-phenylphenoxy)propanoate
CID 7085245
methyl 3-(methoxycarbonylamino)-4-methyl-2-phenylpentanoate
CID 13248569
methyl (2R,3S)-3-fluoro-2,3-diphenylpropanoate
CID 72723306
methyl 3-iodo-2,3-diphenylpropanoate
CID 10451510
[2-oxo-2-(4-phenylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209368
dimethyl 2-(4-phenylbenzoyl)propanedioate
CID 10852564
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
methyl 2-(cyclopropylamino)-2-(4-phenylphenyl)acetate
CID 60796680

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(4-phenylphenyl)butanoate?
The IUPAC name of methyl 3-methyl-2-(4-phenylphenyl)butanoate (CID 65454371) is methyl 3-methyl-2-(4-phenylphenyl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(4-phenylphenyl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(4-phenylphenyl)butanoate is COC(=O)C(c1ccc(-c2ccccc2)cc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(4-phenylphenyl)butanoate?
The InChIKey is AMRFAQAEUQVPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-13(2)17(18(19)20-3)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13,17H,1-3H3.
What are the key properties of methyl 3-methyl-2-(4-phenylphenyl)butanoate?
methyl 3-methyl-2-(4-phenylphenyl)butanoate has a molecular weight of 268.36 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(4-phenylphenyl)butanoate is sourced from PubChem (CID 65454371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).