1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate

C19H21ClO4 — CID 75981430

IUPAC1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OC(C)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C19H21ClO4/c1-13(15-6-8-16(20)9-7-15)24-19(21)11-5-14-4-10-17(22-2)18(12-14)23-3/h4,6-10,12-13H,5,11H2,1-3H3
InChIKeyXEDAFBQTFKKNJB-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.59
Rot. Bonds7

About 1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate

1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 75981430) has the molecular formula C19H21ClO4 and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate
PubChem CID75981430
Molecular FormulaC19H21ClO4
Molecular Weight348.83 g/mol
Exact Mass348.11
IUPAC Name1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OC(C)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C19H21ClO4/c1-13(15-6-8-16(20)9-7-15)24-19(21)11-5-14-4-10-17(22-2)18(12-14)23-3/h4,6-10,12-13H,5,11H2,1-3H3
InChIKeyXEDAFBQTFKKNJB-UHFFFAOYSA-N
XLogP4.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(4-chlorophenyl)ethyl] butanoate
CID 100924469
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
N-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 51606705
(4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate
CID 19221915
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 8734143
4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]butan-2-one
CID 82184682
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
2-(4-chlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329407
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
N'-[2-(2,5-dichlorophenyl)sulfanylacetyl]-3-(3,4-dimethoxyphenyl)propanehydrazide
CID 24641173

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of 1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate (CID 75981430) is 1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for 1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for 1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate is COc1ccc(CCC(=O)OC(C)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is XEDAFBQTFKKNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO4/c1-13(15-6-8-16(20)9-7-15)24-19(21)11-5-14-4-10-17(22-2)18(12-14)23-3/h4,6-10,12-13H,5,11H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate?
1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 348.83 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 75981430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).