3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one

C21H26O3 — CID 91755690

IUPAC3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCc2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C21H26O3/c1-21(2,3)17-10-6-15(7-11-17)8-12-18(22)16-9-13-19(23-4)20(14-16)24-5/h6-7,9-11,13-14H,8,12H2,1-5H3
InChIKeyKOOSACCKDFSPAD-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.82
Rot. Bonds6

About 3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one

3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one (PubChem CID 91755690) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
PubChem CID91755690
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCc2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C21H26O3/c1-21(2,3)17-10-6-15(7-11-17)8-12-18(22)16-9-13-19(23-4)20(14-16)24-5/h6-7,9-11,13-14H,8,12H2,1-5H3
InChIKeyKOOSACCKDFSPAD-UHFFFAOYSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 53415502
1-(3-fluoro-4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 53415618
1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 68768215
3-(4-tert-butylphenyl)-N-(3,4-dimethoxyphenyl)propanamide
CID 19221168
4-[(4-tert-butylphenyl)methoxy]-3-methoxybenzamide
CID 82186131
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
1-(4-fluoro-3-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 114974368
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
3-[2-(4-tert-butylphenyl)acetyl]-4-methoxybenzamide
CID 158812544
1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 53415495
[4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate
CID 14277990

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one (CID 91755690) is 3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one is COc1ccc(C(=O)CCc2ccc(C(C)(C)C)cc2)cc1OC.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one?
The InChIKey is KOOSACCKDFSPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-21(2,3)17-10-6-15(7-11-17)8-12-18(22)16-9-13-19(23-4)20(14-16)24-5/h6-7,9-11,13-14H,8,12H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one?
3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one has a molecular weight of 326.44 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 91755690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).