(4-acetyl-2-methoxyphenyl) 3-[4-(dimethylamino)phenyl]propanoate

C20H23NO4 — CID 24555284

IUPAC(4-acetyl-2-methoxyphenyl) 3-[4-(dimethylamino)phenyl]propanoate
SMILESCOc1cc(C(C)=O)ccc1OC(=O)CCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H23NO4/c1-14(22)16-8-11-18(19(13-16)24-4)25-20(23)12-7-15-5-9-17(10-6-15)21(2)3/h5-6,8-11,13H,7,12H2,1-4H3
InChIKeyIUFXDTBRQJOVSH-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.50
Rot. Bonds7

About (4-acetyl-2-methoxyphenyl) 3-[4-(dimethylamino)phenyl]propanoate

(4-acetyl-2-methoxyphenyl) 3-[4-(dimethylamino)phenyl]propanoate (PubChem CID 24555284) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (4-acetyl-2-methoxyphenyl) 3-[4-(dimethylamino)phenyl]propanoate.

Molecular Properties

Compound Name(4-acetyl-2-methoxyphenyl) 3-[4-(dimethylamino)phenyl]propanoate
PubChem CID24555284
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(4-acetyl-2-methoxyphenyl) 3-[4-(dimethylamino)phenyl]propanoate
SMILESCOc1cc(C(C)=O)ccc1OC(=O)CCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H23NO4/c1-14(22)16-8-11-18(19(13-16)24-4)25-20(23)12-7-15-5-9-17(10-6-15)21(2)3/h5-6,8-11,13H,7,12H2,1-4H3
InChIKeyIUFXDTBRQJOVSH-UHFFFAOYSA-N
XLogP3.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-ethyl-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 176892680
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 51277764
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200563
(4-acetyl-2-methoxyphenyl) 4-bromobenzoate
CID 7658775
methyl 3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 18783983
2-(3,4-dimethoxyphenyl)-N-[2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 16889439
N-[4-(dimethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221846
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229339
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate
CID 19220605
2-(4-acetyl-2-methoxyphenoxy)-N-[(3-methoxy-4-propoxyphenyl)methyl]-N-propylacetamide
CID 55332598
[3-methoxy-4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59181053
(4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate
CID 8868983

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-methoxyphenyl) 3-[4-(dimethylamino)phenyl]propanoate?
The IUPAC name of (4-acetyl-2-methoxyphenyl) 3-[4-(dimethylamino)phenyl]propanoate (CID 24555284) is (4-acetyl-2-methoxyphenyl) 3-[4-(dimethylamino)phenyl]propanoate.
What is the SMILES notation for (4-acetyl-2-methoxyphenyl) 3-[4-(dimethylamino)phenyl]propanoate?
The canonical SMILES for (4-acetyl-2-methoxyphenyl) 3-[4-(dimethylamino)phenyl]propanoate is COc1cc(C(C)=O)ccc1OC(=O)CCc1ccc(N(C)C)cc1.
What is the InChIKey of (4-acetyl-2-methoxyphenyl) 3-[4-(dimethylamino)phenyl]propanoate?
The InChIKey is IUFXDTBRQJOVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14(22)16-8-11-18(19(13-16)24-4)25-20(23)12-7-15-5-9-17(10-6-15)21(2)3/h5-6,8-11,13H,7,12H2,1-4H3.
What are the key properties of (4-acetyl-2-methoxyphenyl) 3-[4-(dimethylamino)phenyl]propanoate?
(4-acetyl-2-methoxyphenyl) 3-[4-(dimethylamino)phenyl]propanoate has a molecular weight of 341.41 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2-methoxyphenyl) 3-[4-(dimethylamino)phenyl]propanoate is sourced from PubChem (CID 24555284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).