2-[[3,5-bis(1-phenylethyl)phenyl]-phenylmethoxy]ethyl 2-methylbutanoate

C36H40O3 — CID 58426751

IUPAC2-[[3,5-bis(1-phenylethyl)phenyl]-phenylmethoxy]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOC(c1ccccc1)c1cc(C(C)c2ccccc2)cc(C(C)c2ccccc2)c1
InChIInChI=1S/C36H40O3/c1-5-26(2)36(37)39-22-21-38-35(31-19-13-8-14-20-31)34-24-32(27(3)29-15-9-6-10-16-29)23-33(25-34)28(4)30-17-11-7-12-18-30/h6-20,23-28,35H,5,21-22H2,1-4H3
InChIKeyYMFMSNKAOJJLKK-UHFFFAOYSA-N
MW520.71 g/mol
LogP8.69
Rot. Bonds12

About 2-[[3,5-bis(1-phenylethyl)phenyl]-phenylmethoxy]ethyl 2-methylbutanoate

2-[[3,5-bis(1-phenylethyl)phenyl]-phenylmethoxy]ethyl 2-methylbutanoate (PubChem CID 58426751) has the molecular formula C36H40O3 and a molecular weight of 520.71 g/mol. Its IUPAC name is 2-[[3,5-bis(1-phenylethyl)phenyl]-phenylmethoxy]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[[3,5-bis(1-phenylethyl)phenyl]-phenylmethoxy]ethyl 2-methylbutanoate
PubChem CID58426751
Molecular FormulaC36H40O3
Molecular Weight520.71 g/mol
Exact Mass520.30
IUPAC Name2-[[3,5-bis(1-phenylethyl)phenyl]-phenylmethoxy]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOC(c1ccccc1)c1cc(C(C)c2ccccc2)cc(C(C)c2ccccc2)c1
InChIInChI=1S/C36H40O3/c1-5-26(2)36(37)39-22-21-38-35(31-19-13-8-14-20-31)34-24-32(27(3)29-15-9-6-10-16-29)23-33(25-34)28(4)30-17-11-7-12-18-30/h6-20,23-28,35H,5,21-22H2,1-4H3
InChIKeyYMFMSNKAOJJLKK-UHFFFAOYSA-N
XLogP8.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl (2R)-2-phenylpropanoate
CID 14926551
[3-methylpentoxy(phenyl)methyl]benzene
CID 123899731
ethanamine;1-phenylethylbenzene
CID 19985218
2-benzhydryloxyethyl 4-methylsulfonylbenzoate
CID 31523676
2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate
CID 72515310
2-propan-2-yloxyethyl 2-(diethylamino)-2-phenylacetate
CID 75420449
azane;2-benzhydryloxyacetic acid;propane
CID 173385608
2-[2-(2-methylbutanoyloxy)ethoxy]ethyl naphthalene-2-carboxylate
CID 23531659
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
pentyl (2S)-2-phenylpropanoate
CID 70845237
2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid
CID 118673005
propyl (2R)-2-methylbutanoate
CID 86306230

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(1-phenylethyl)phenyl]-phenylmethoxy]ethyl 2-methylbutanoate?
The IUPAC name of 2-[[3,5-bis(1-phenylethyl)phenyl]-phenylmethoxy]ethyl 2-methylbutanoate (CID 58426751) is 2-[[3,5-bis(1-phenylethyl)phenyl]-phenylmethoxy]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[[3,5-bis(1-phenylethyl)phenyl]-phenylmethoxy]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[[3,5-bis(1-phenylethyl)phenyl]-phenylmethoxy]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCOC(c1ccccc1)c1cc(C(C)c2ccccc2)cc(C(C)c2ccccc2)c1.
What is the InChIKey of 2-[[3,5-bis(1-phenylethyl)phenyl]-phenylmethoxy]ethyl 2-methylbutanoate?
The InChIKey is YMFMSNKAOJJLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O3/c1-5-26(2)36(37)39-22-21-38-35(31-19-13-8-14-20-31)34-24-32(27(3)29-15-9-6-10-16-29)23-33(25-34)28(4)30-17-11-7-12-18-30/h6-20,23-28,35H,5,21-22H2,1-4H3.
What are the key properties of 2-[[3,5-bis(1-phenylethyl)phenyl]-phenylmethoxy]ethyl 2-methylbutanoate?
2-[[3,5-bis(1-phenylethyl)phenyl]-phenylmethoxy]ethyl 2-methylbutanoate has a molecular weight of 520.71 g/mol, XLogP of 8.69, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(1-phenylethyl)phenyl]-phenylmethoxy]ethyl 2-methylbutanoate is sourced from PubChem (CID 58426751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).