ethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate

C22H27NO5 — CID 15664784

IUPACethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate
SMILESCCOC(=O)CCC[C@]1(C2=NC(C)(C)CO2)C(OC)=CC(=O)c2ccccc21
InChIInChI=1S/C22H27NO5/c1-5-27-19(25)11-8-12-22(20-23-21(2,3)14-28-20)16-10-7-6-9-15(16)17(24)13-18(22)26-4/h6-7,9-10,13H,5,8,11-12,14H2,1-4H3/t22-/m1/s1
InChIKeyKGWQVCZNHZBVIH-JOCHJYFZSA-N
MW385.46 g/mol
LogP3.59
Rot. Bonds7

About ethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate

ethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate (PubChem CID 15664784) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate
PubChem CID15664784
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Nameethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate
SMILESCCOC(=O)CCC[C@]1(C2=NC(C)(C)CO2)C(OC)=CC(=O)c2ccccc21
InChIInChI=1S/C22H27NO5/c1-5-27-19(25)11-8-12-22(20-23-21(2,3)14-28-20)16-10-7-6-9-15(16)17(24)13-18(22)26-4/h6-7,9-10,13H,5,8,11-12,14H2,1-4H3/t22-/m1/s1
InChIKeyKGWQVCZNHZBVIH-JOCHJYFZSA-N
XLogP3.59
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate with MolForge

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Related Compounds

Tgg-II-23A
CID 370786
1-(4,4-Dimethyl-4,5-dihydro-2-oxazolyl)-1-methyl-2-methoxynaphthalen-4(1H)-one
CID 370783
1-(4,4-Dimethyl-4,5-dihydro-2-oxazolyl)-1-methyl-4-isopropylnaphthalen-2(1H)-one
CID 370784
1-(4,4-Dimethyl-4,5-dihydro-2-oxazolyl)-1-methyl-4-phenylnaphthalen-2(1H)-one
CID 370787
1-(4,4-dimethyl-5H-oxazol-2-yl)-1-methyl-naphthalen-2-one
CID 455270
[(1Z)-1-acetoxyimino-3-(3-methylbut-2-enyl)-4-oxo-2-naphthyl] acetate
CID 9579445
4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)naphthalene-1,2-dione
CID 10923106
4-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-6-isopropyl-3-methoxy-4-methyl-1(4H)-naphthalenone
CID 370785
4-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-3-methoxy-4-(4-methyl-3-pentenyl)-1(4H)-naphthalenone
CID 370788
cyclopentyl-[2-[1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethyl]phenyl]methanone
CID 20485810
Cyclopropyl[4-[1-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-1-methylethyl]phenyl]methanone
CID 24720860
[2-methoxy-1-(3-methylbutyl)-4-oxo-1,4-dihydronaphthalen-1-yl]methyl Acetate
CID 68873688

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate?
The IUPAC name of ethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate (CID 15664784) is ethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate?
The canonical SMILES for ethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate is CCOC(=O)CCC[C@]1(C2=NC(C)(C)CO2)C(OC)=CC(=O)c2ccccc21.
What is the InChIKey of ethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate?
The InChIKey is KGWQVCZNHZBVIH-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27NO5/c1-5-27-19(25)11-8-12-22(20-23-21(2,3)14-28-20)16-10-7-6-9-15(16)17(24)13-18(22)26-4/h6-7,9-10,13H,5,8,11-12,14H2,1-4H3/t22-/m1/s1.
What are the key properties of ethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate?
ethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate has a molecular weight of 385.46 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate is sourced from PubChem (CID 15664784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).