methyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate

C18H24O4 — CID 155336471

IUPACmethyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate
SMILESCOC(=O)CCCC1(CC(=O)OC)CCCc2ccccc21
InChIInChI=1S/C18H24O4/c1-21-16(19)10-6-12-18(13-17(20)22-2)11-5-8-14-7-3-4-9-15(14)18/h3-4,7,9H,5-6,8,10-13H2,1-2H3
InChIKeyPSCASIXCIPIZTJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.17
Rot. Bonds6

About methyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate

methyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate (PubChem CID 155336471) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate
PubChem CID155336471
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate
SMILESCOC(=O)CCCC1(CC(=O)OC)CCCc2ccccc21
InChIInChI=1S/C18H24O4/c1-21-16(19)10-6-12-18(13-17(20)22-2)11-5-8-14-7-3-4-9-15(14)18/h3-4,7,9H,5-6,8,10-13H2,1-2H3
InChIKeyPSCASIXCIPIZTJ-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate?
The IUPAC name of methyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate (CID 155336471) is methyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate.
What is the SMILES notation for methyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate?
The canonical SMILES for methyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate is COC(=O)CCCC1(CC(=O)OC)CCCc2ccccc21.
What is the InChIKey of methyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate?
The InChIKey is PSCASIXCIPIZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-21-16(19)10-6-12-18(13-17(20)22-2)11-5-8-14-7-3-4-9-15(14)18/h3-4,7,9H,5-6,8,10-13H2,1-2H3.
What are the key properties of methyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate?
methyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate has a molecular weight of 304.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate is sourced from PubChem (CID 155336471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).