(4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-(4-methylpent-3-enyl)naphthalen-1-one

C22H27NO3 — CID 15664783

IUPAC(4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-(4-methylpent-3-enyl)naphthalen-1-one
SMILESCOC1=CC(=O)c2ccccc2[C@@]1(CCC=C(C)C)C1=NC(C)(C)CO1
InChIInChI=1S/C22H27NO3/c1-15(2)9-8-12-22(20-23-21(3,4)14-26-20)17-11-7-6-10-16(17)18(24)13-19(22)25-5/h6-7,9-11,13H,8,12,14H2,1-5H3/t22-/m1/s1
InChIKeyCMYGYVHGWGMFGP-JOCHJYFZSA-N
MW353.46 g/mol
LogP4.60
Rot. Bonds5

About (4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-(4-methylpent-3-enyl)naphthalen-1-one

(4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-(4-methylpent-3-enyl)naphthalen-1-one (PubChem CID 15664783) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-(4-methylpent-3-enyl)naphthalen-1-one.

Molecular Properties

Compound Name(4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-(4-methylpent-3-enyl)naphthalen-1-one
PubChem CID15664783
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-(4-methylpent-3-enyl)naphthalen-1-one
SMILESCOC1=CC(=O)c2ccccc2[C@@]1(CCC=C(C)C)C1=NC(C)(C)CO1
InChIInChI=1S/C22H27NO3/c1-15(2)9-8-12-22(20-23-21(3,4)14-26-20)17-11-7-6-10-16(17)18(24)13-19(22)25-5/h6-7,9-11,13H,8,12,14H2,1-5H3/t22-/m1/s1
InChIKeyCMYGYVHGWGMFGP-JOCHJYFZSA-N
XLogP4.60
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
2-(2-methoxy-1-methyl-4-methylene-1-naphthyl)-4,4-dimethyl-5H-oxazole
CID 455266
1-(4,4-dimethyl-5H-oxazol-2-yl)-1-methyl-naphthalen-2-one
CID 455270
1-(4-(Tert-butyl)phenyl)-2-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)ethanone
CID 7471343
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
1(2H)-Naphthalenone,3-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-3,4-dihydro-
CID 293686
4-(4-Chloro-1-oxobutyl)-alpha,alpha-dimethyl-alpha-(4,4-dimethyloxazolin-2-yl)toluene
CID 15512391

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-(4-methylpent-3-enyl)naphthalen-1-one?
The IUPAC name of (4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-(4-methylpent-3-enyl)naphthalen-1-one (CID 15664783) is (4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-(4-methylpent-3-enyl)naphthalen-1-one.
What is the SMILES notation for (4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-(4-methylpent-3-enyl)naphthalen-1-one?
The canonical SMILES for (4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-(4-methylpent-3-enyl)naphthalen-1-one is COC1=CC(=O)c2ccccc2[C@@]1(CCC=C(C)C)C1=NC(C)(C)CO1.
What is the InChIKey of (4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-(4-methylpent-3-enyl)naphthalen-1-one?
The InChIKey is CMYGYVHGWGMFGP-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27NO3/c1-15(2)9-8-12-22(20-23-21(3,4)14-26-20)17-11-7-6-10-16(17)18(24)13-19(22)25-5/h6-7,9-11,13H,8,12,14H2,1-5H3/t22-/m1/s1.
What are the key properties of (4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-(4-methylpent-3-enyl)naphthalen-1-one?
(4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-(4-methylpent-3-enyl)naphthalen-1-one has a molecular weight of 353.46 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-(4-methylpent-3-enyl)naphthalen-1-one is sourced from PubChem (CID 15664783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).