(5-acetyl-2-methoxyphenyl)methyl 3-(dimethylamino)benzoate

C19H21NO4 — CID 2432389

IUPAC(5-acetyl-2-methoxyphenyl)methyl 3-(dimethylamino)benzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C19H21NO4/c1-13(21)14-8-9-18(23-4)16(10-14)12-24-19(22)15-6-5-7-17(11-15)20(2)3/h5-11H,12H2,1-4H3
InChIKeyBLCDALNXTYPIDY-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.32
Rot. Bonds6

About (5-acetyl-2-methoxyphenyl)methyl 3-(dimethylamino)benzoate

(5-acetyl-2-methoxyphenyl)methyl 3-(dimethylamino)benzoate (PubChem CID 2432389) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 3-(dimethylamino)benzoate
PubChem CID2432389
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 3-(dimethylamino)benzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C19H21NO4/c1-13(21)14-8-9-18(23-4)16(10-14)12-24-19(22)15-6-5-7-17(11-15)20(2)3/h5-11H,12H2,1-4H3
InChIKeyBLCDALNXTYPIDY-UHFFFAOYSA-N
XLogP3.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl 5-[(5-ethanoyl-2-ethoxy-phenyl)amino]benzene-1,3-dicarboxylate
CID 131953424
1-[3-[3-[3,3-Bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone
CID 134812726
2-(4-Methoxyphenyl)ethyl 3-acetamidobenzoate
CID 2662475
Chalcone, 4-(dimethylamino)-2',4'-dimethoxy-
CID 5743234
(E)-1-(4-(2-fluoroethoxy)phenyl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one
CID 44481772
(E)-1-(4-(2-(2-fluoroethoxy)ethoxy)phenyl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one
CID 44482047
(E)-3-[4-(dimethylamino)phenyl]-1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]prop-2-en-1-one
CID 44482048
(E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 66573539
[8-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate
CID 72205328
(E)-1-[3-(dimethylamino)phenyl]-3-(4-hydroxy-2-methoxy-5-prop-2-enylphenyl)prop-2-en-1-one
CID 141746843
4-Dimethylamino-2',4',6'-trimethoxychalcone
CID 6386019
(E)-3-(4-(Dimethylamino)phenyl)-1-(4-(2-(([18F]fluoroethoxy)ethoxy)ethoxy)phenyl)-2-propen-1-one
CID 44481774

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-(dimethylamino)benzoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-(dimethylamino)benzoate (CID 2432389) is (5-acetyl-2-methoxyphenyl)methyl 3-(dimethylamino)benzoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 3-(dimethylamino)benzoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 3-(dimethylamino)benzoate is COc1ccc(C(C)=O)cc1COC(=O)c1cccc(N(C)C)c1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 3-(dimethylamino)benzoate?
The InChIKey is BLCDALNXTYPIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13(21)14-8-9-18(23-4)16(10-14)12-24-19(22)15-6-5-7-17(11-15)20(2)3/h5-11H,12H2,1-4H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 3-(dimethylamino)benzoate?
(5-acetyl-2-methoxyphenyl)methyl 3-(dimethylamino)benzoate has a molecular weight of 327.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 3-(dimethylamino)benzoate is sourced from PubChem (CID 2432389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).