(4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one

C20H24ClNO3 — CID 15664782

IUPAC(4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one
SMILESCOC1=CC(=O)c2ccccc2[C@@]1(CCCCCl)C1=NC(C)(C)CO1
InChIInChI=1S/C20H24ClNO3/c1-19(2)13-25-18(22-19)20(10-6-7-11-21)15-9-5-4-8-14(15)16(23)12-17(20)24-3/h4-5,8-9,12H,6-7,10-11,13H2,1-3H3/t20-/m1/s1
InChIKeyXSHBUCQUYHEJQG-HXUWFJFHSA-N
MW361.87 g/mol
LogP4.27
Rot. Bonds6

About (4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one

(4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one (PubChem CID 15664782) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is (4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one.

Molecular Properties

Compound Name(4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one
PubChem CID15664782
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name(4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one
SMILESCOC1=CC(=O)c2ccccc2[C@@]1(CCCCCl)C1=NC(C)(C)CO1
InChIInChI=1S/C20H24ClNO3/c1-19(2)13-25-18(22-19)20(10-6-7-11-21)15-9-5-4-8-14(15)16(23)12-17(20)24-3/h4-5,8-9,12H,6-7,10-11,13H2,1-3H3/t20-/m1/s1
InChIKeyXSHBUCQUYHEJQG-HXUWFJFHSA-N
XLogP4.27
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one with MolForge

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Launch Full Analysis

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-5H-oxazol-2-yl)-1-methyl-naphthalen-2-one
CID 455270
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
4-(4-Chloro-1-oxobutyl)-alpha,alpha-dimethyl-alpha-(4,4-dimethyloxazolin-2-yl)toluene
CID 15512391
cyclopentyl-[2-[1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethyl]phenyl]methanone
CID 20485810
(4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-methylnaphthalen-1-one
CID 15664781
(4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-(4-methylpent-3-enyl)naphthalen-1-one
CID 15664783
ethyl 4-[(1R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxy-4-oxonaphthalen-1-yl]butanoate
CID 15664784
(4R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxy-4-methyl-6-propan-2-ylnaphthalen-1-one
CID 15664791

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one?
The IUPAC name of (4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one (CID 15664782) is (4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one.
What is the SMILES notation for (4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one?
The canonical SMILES for (4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one is COC1=CC(=O)c2ccccc2[C@@]1(CCCCCl)C1=NC(C)(C)CO1.
What is the InChIKey of (4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one?
The InChIKey is XSHBUCQUYHEJQG-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-19(2)13-25-18(22-19)20(10-6-7-11-21)15-9-5-4-8-14(15)16(23)12-17(20)24-3/h4-5,8-9,12H,6-7,10-11,13H2,1-3H3/t20-/m1/s1.
What are the key properties of (4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one?
(4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one has a molecular weight of 361.87 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chlorobutyl)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methoxynaphthalen-1-one is sourced from PubChem (CID 15664782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).