2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

C20H24O4 — CID 57141385

IUPAC2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(CCOc2cc(C(C)C)cccc2=O)cc1OC
InChIInChI=1S/C20H24O4/c1-14(2)16-6-5-7-17(21)19(13-16)24-11-10-15-8-9-18(22-3)20(12-15)23-4/h5-9,12-14H,10-11H2,1-4H3
InChIKeyCNLNJLXFEVWWSA-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.81
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 57141385) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID57141385
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(CCOc2cc(C(C)C)cccc2=O)cc1OC
InChIInChI=1S/C20H24O4/c1-14(2)16-6-5-7-17(21)19(13-16)24-11-10-15-8-9-18(22-3)20(12-15)23-4/h5-9,12-14H,10-11H2,1-4H3
InChIKeyCNLNJLXFEVWWSA-UHFFFAOYSA-N
XLogP3.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972393
[3-methoxy-4-(2-phenylethoxy)phenyl]methanol
CID 28562144
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 16545149
2-(2-bromo-4-propan-2-ylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1312635
2-(3,4-dimethoxyphenyl)ethyl N-(2,2-diphenylacetyl)carbamate
CID 54573334
1-[(4-fluorophenyl)methoxy]-2-methoxy-4-propan-2-ylbenzene
CID 130325597
2-methoxy-4-[(3-propan-2-ylphenyl)methyl]phenol
CID 174614895
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
2-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 54958174
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 42966353
2-[2-(2-methoxyphenoxy)ethoxy]-1-methyl-4-propan-2-ylbenzene
CID 2283991

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 57141385) is 2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is COc1ccc(CCOc2cc(C(C)C)cccc2=O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is CNLNJLXFEVWWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-14(2)16-6-5-7-17(21)19(13-16)24-11-10-15-8-9-18(22-3)20(12-15)23-4/h5-9,12-14H,10-11H2,1-4H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 328.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 57141385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).