2,4-bis[3-(3-tert-butyl-2-phenylmethoxyphenyl)phenyl]pentan-3-one

C51H54O3 — CID 174662245

IUPAC2,4-bis[3-(3-tert-butyl-2-phenylmethoxyphenyl)phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cccc(-c2cccc(C(C)(C)C)c2OCc2ccccc2)c1)c1cccc(-c2cccc(C(C)(C)C)c2OCc2ccccc2)c1
InChIInChI=1S/C51H54O3/c1-35(39-23-15-25-41(31-39)43-27-17-29-45(50(3,4)5)48(43)53-33-37-19-11-9-12-20-37)47(52)36(2)40-24-16-26-42(32-40)44-28-18-30-46(51(6,7)8)49(44)54-34-38-21-13-10-14-22-38/h9-32,35-36H,33-34H2,1-8H3
InChIKeyUEMXKDFYMALXIA-UHFFFAOYSA-N
MW714.99 g/mol
LogP13.25
Rot. Bonds12

About 2,4-bis[3-(3-tert-butyl-2-phenylmethoxyphenyl)phenyl]pentan-3-one

2,4-bis[3-(3-tert-butyl-2-phenylmethoxyphenyl)phenyl]pentan-3-one (PubChem CID 174662245) has the molecular formula C51H54O3 and a molecular weight of 714.99 g/mol. Its IUPAC name is 2,4-bis[3-(3-tert-butyl-2-phenylmethoxyphenyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[3-(3-tert-butyl-2-phenylmethoxyphenyl)phenyl]pentan-3-one
PubChem CID174662245
Molecular FormulaC51H54O3
Molecular Weight714.99 g/mol
Exact Mass714.41
IUPAC Name2,4-bis[3-(3-tert-butyl-2-phenylmethoxyphenyl)phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cccc(-c2cccc(C(C)(C)C)c2OCc2ccccc2)c1)c1cccc(-c2cccc(C(C)(C)C)c2OCc2ccccc2)c1
InChIInChI=1S/C51H54O3/c1-35(39-23-15-25-41(31-39)43-27-17-29-45(50(3,4)5)48(43)53-33-37-19-11-9-12-20-37)47(52)36(2)40-24-16-26-42(32-40)44-28-18-30-46(51(6,7)8)49(44)54-34-38-21-13-10-14-22-38/h9-32,35-36H,33-34H2,1-8H3
InChIKeyUEMXKDFYMALXIA-UHFFFAOYSA-N
XLogP13.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.99
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-(3-tert-butyl-2-phenylmethoxyphenyl)phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[3-(3-tert-butyl-2-phenylmethoxyphenyl)phenyl]pentan-3-one (CID 174662245) is 2,4-bis[3-(3-tert-butyl-2-phenylmethoxyphenyl)phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[3-(3-tert-butyl-2-phenylmethoxyphenyl)phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[3-(3-tert-butyl-2-phenylmethoxyphenyl)phenyl]pentan-3-one is CC(C(=O)C(C)c1cccc(-c2cccc(C(C)(C)C)c2OCc2ccccc2)c1)c1cccc(-c2cccc(C(C)(C)C)c2OCc2ccccc2)c1.
What is the InChIKey of 2,4-bis[3-(3-tert-butyl-2-phenylmethoxyphenyl)phenyl]pentan-3-one?
The InChIKey is UEMXKDFYMALXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54O3/c1-35(39-23-15-25-41(31-39)43-27-17-29-45(50(3,4)5)48(43)53-33-37-19-11-9-12-20-37)47(52)36(2)40-24-16-26-42(32-40)44-28-18-30-46(51(6,7)8)49(44)54-34-38-21-13-10-14-22-38/h9-32,35-36H,33-34H2,1-8H3.
What are the key properties of 2,4-bis[3-(3-tert-butyl-2-phenylmethoxyphenyl)phenyl]pentan-3-one?
2,4-bis[3-(3-tert-butyl-2-phenylmethoxyphenyl)phenyl]pentan-3-one has a molecular weight of 714.99 g/mol, XLogP of 13.25, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-(3-tert-butyl-2-phenylmethoxyphenyl)phenyl]pentan-3-one is sourced from PubChem (CID 174662245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).