3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one

C22H26O4 — CID 154399487

IUPAC3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)c2c(C)cc(C)cc2C)cc1OCC1CO1
InChIInChI=1S/C22H26O4/c1-14-9-15(2)22(16(3)10-14)19(23)7-5-17-6-8-20(24-4)21(11-17)26-13-18-12-25-18/h6,8-11,18H,5,7,12-13H2,1-4H3
InChIKeyPDMRVWRDLARBKH-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.21
Rot. Bonds8

About 3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one

3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one (PubChem CID 154399487) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one
PubChem CID154399487
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)c2c(C)cc(C)cc2C)cc1OCC1CO1
InChIInChI=1S/C22H26O4/c1-14-9-15(2)22(16(3)10-14)19(23)7-5-17-6-8-20(24-4)21(11-17)26-13-18-12-25-18/h6,8-11,18H,5,7,12-13H2,1-4H3
InChIKeyPDMRVWRDLARBKH-UHFFFAOYSA-N
XLogP4.21
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)propan-1-one
CID 10802865
3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one
CID 14369310
1-(2-methoxy-4,6-dimethylphenyl)-3-pyridin-4-ylpropan-1-one
CID 106681967
3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)propan-1-one
CID 45278530
2-[(2-methoxy-5-nitrophenoxy)methyl]oxirane
CID 16784964
2-[[2-methyl-4-[2-(oxiran-2-ylmethoxy)ethyl]phenoxy]methyl]oxirane
CID 170966113
1-[2-[[(2R)-oxiran-2-yl]methoxy]phenyl]-3-phenylpropan-1-one
CID 40582746
3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one
CID 91313320
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
3-(3,4-dimethoxyphenyl)-1-pyridin-2-ylpropan-1-one
CID 82185238
2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 46466581
1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione
CID 172869778

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one?
The IUPAC name of 3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one (CID 154399487) is 3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one.
What is the SMILES notation for 3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one?
The canonical SMILES for 3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one is COc1ccc(CCC(=O)c2c(C)cc(C)cc2C)cc1OCC1CO1.
What is the InChIKey of 3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one?
The InChIKey is PDMRVWRDLARBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-14-9-15(2)22(16(3)10-14)19(23)7-5-17-6-8-20(24-4)21(11-17)26-13-18-12-25-18/h6,8-11,18H,5,7,12-13H2,1-4H3.
What are the key properties of 3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one?
3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one has a molecular weight of 354.45 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one is sourced from PubChem (CID 154399487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).