ethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate

C22H21NO3 — CID 123462184

IUPACethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate
SMILESCCOC(=O)CC(C(=O)c1ccc2ccc(C)cc2c1)c1ccncc1
InChIInChI=1S/C22H21NO3/c1-3-26-21(24)14-20(17-8-10-23-11-9-17)22(25)18-7-6-16-5-4-15(2)12-19(16)13-18/h4-13,20H,3,14H2,1-2H3
InChIKeyDTMYHHHPWOMSOJ-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.46
Rot. Bonds6

About ethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate

ethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate (PubChem CID 123462184) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate
PubChem CID123462184
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Nameethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate
SMILESCCOC(=O)CC(C(=O)c1ccc2ccc(C)cc2c1)c1ccncc1
InChIInChI=1S/C22H21NO3/c1-3-26-21(24)14-20(17-8-10-23-11-9-17)22(25)18-7-6-16-5-4-15(2)12-19(16)13-18/h4-13,20H,3,14H2,1-2H3
InChIKeyDTMYHHHPWOMSOJ-UHFFFAOYSA-N
XLogP4.46
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-naphthalen-2-yl-4-oxo-3-pyridin-4-ylbutanoic acid
CID 22185202
methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate
CID 18369422
ethyl 4-methyl-3-pyridin-4-ylhexanoate
CID 171748001
3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid
CID 116918330
ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate
CID 71733856
3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid
CID 116920774
1-(4-fluorophenyl)-2-pyridin-4-ylpentane-1,4-dione
CID 59932568
2-methyl-1-(6-methylnaphthalen-2-yl)propan-1-one
CID 13199366
ethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate
CID 175896712
1-(5-methyl-1-benzofuran-2-yl)-2-pyridin-4-ylpropan-1-one
CID 66469828
1,5-bis(4-methylphenyl)-2,4-dipyridin-4-ylpentan-3-one
CID 150059098
diethyl 3-oxo-2-pyridin-4-ylpentanedioate
CID 22022924

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate?
The IUPAC name of ethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate (CID 123462184) is ethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate.
What is the SMILES notation for ethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate?
The canonical SMILES for ethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate is CCOC(=O)CC(C(=O)c1ccc2ccc(C)cc2c1)c1ccncc1.
What is the InChIKey of ethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate?
The InChIKey is DTMYHHHPWOMSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-3-26-21(24)14-20(17-8-10-23-11-9-17)22(25)18-7-6-16-5-4-15(2)12-19(16)13-18/h4-13,20H,3,14H2,1-2H3.
What are the key properties of ethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate?
ethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate has a molecular weight of 347.41 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-methylnaphthalen-2-yl)-4-oxo-3-pyridin-4-ylbutanoate is sourced from PubChem (CID 123462184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).