4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one

C27H30O3 — CID 54428047

IUPAC4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one
SMILESCC(=O)CCc1c(C)c(OCc2ccccc2)c(C)c(C)c1OCc1ccccc1
InChIInChI=1S/C27H30O3/c1-19(28)15-16-25-22(4)26(29-17-23-11-7-5-8-12-23)20(2)21(3)27(25)30-18-24-13-9-6-10-14-24/h5-14H,15-18H2,1-4H3
InChIKeyWFNDOQNRXPHRMA-UHFFFAOYSA-N
MW402.53 g/mol
LogP6.29
Rot. Bonds9

About 4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one

4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one (PubChem CID 54428047) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one
PubChem CID54428047
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one
SMILESCC(=O)CCc1c(C)c(OCc2ccccc2)c(C)c(C)c1OCc1ccccc1
InChIInChI=1S/C27H30O3/c1-19(28)15-16-25-22(4)26(29-17-23-11-7-5-8-12-23)20(2)21(3)27(25)30-18-24-13-9-6-10-14-24/h5-14H,15-18H2,1-4H3
InChIKeyWFNDOQNRXPHRMA-UHFFFAOYSA-N
XLogP6.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
N-propyl-4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butanamide
CID 86653783
N-methyl-2-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]ethanamine
CID 86653767
(2,3,5-trimethyl-4-phenylmethoxy-6-propylphenoxy)methyl hypoiodite
CID 166169617
4-(2-benzylselanyl-5-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 11574621
2,3,5,6-tetramethyl-4-phenylmethoxybenzaldehyde
CID 71408995
3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanoic acid
CID 67942088
2,4,5-trimethyl-3,6-bis(phenylmethoxy)benzaldehyde
CID 86653777
phenol;4-phenylbutan-2-one
CID 160537429
4-(2,3,4,5-tetramethoxy-6-methylphenyl)butan-2-one
CID 88733446
2,3,5-trimethyl-4-phenylmethoxybenzoyl chloride
CID 59202337
2-(3-hydroxy-3-methylpent-4-enyl)-3,5,6-trimethyl-4-phenylmethoxyphenol
CID 19819063

Frequently Asked Questions

What is the IUPAC name of 4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one?
The IUPAC name of 4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one (CID 54428047) is 4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one.
What is the SMILES notation for 4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one?
The canonical SMILES for 4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one is CC(=O)CCc1c(C)c(OCc2ccccc2)c(C)c(C)c1OCc1ccccc1.
What is the InChIKey of 4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one?
The InChIKey is WFNDOQNRXPHRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-19(28)15-16-25-22(4)26(29-17-23-11-7-5-8-12-23)20(2)21(3)27(25)30-18-24-13-9-6-10-14-24/h5-14H,15-18H2,1-4H3.
What are the key properties of 4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one?
4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one has a molecular weight of 402.53 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one is sourced from PubChem (CID 54428047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).