naphthalen-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C22H15ClFNO3 — CID 7825430

IUPACnaphthalen-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCc1cccc2ccccc12
InChIInChI=1S/C22H15ClFNO3/c1-13-19(21(25-28-13)20-17(23)10-5-11-18(20)24)22(26)27-12-15-8-4-7-14-6-2-3-9-16(14)15/h2-11H,12H2,1H3
InChIKeyAFIFGKACKQMHKB-UHFFFAOYSA-N
MW395.82 g/mol
LogP5.95
Rot. Bonds4

About naphthalen-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

naphthalen-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 7825430) has the molecular formula C22H15ClFNO3 and a molecular weight of 395.82 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID7825430
Molecular FormulaC22H15ClFNO3
Molecular Weight395.82 g/mol
Exact Mass395.07
IUPAC Namenaphthalen-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCc1cccc2ccccc12
InChIInChI=1S/C22H15ClFNO3/c1-13-19(21(25-28-13)20-17(23)10-5-11-18(20)24)22(26)27-12-15-8-4-7-14-6-2-3-9-16(14)15/h2-11H,12H2,1H3
InChIKeyAFIFGKACKQMHKB-UHFFFAOYSA-N
XLogP5.95
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.82
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-cyanophenyl)methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9341086
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
(3-ethoxycarbonylfuran-2-yl)methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529329
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529376
2-(4-fluorophenoxy)ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7825415
[(E)-[amino-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 6293797
3-(2-chloro-6-fluorophenyl)-N-[(2-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 9209694
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8762863
[2-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-phenylethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 5185075
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529381
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8762871

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 7825430) is naphthalen-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is AFIFGKACKQMHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFNO3/c1-13-19(21(25-28-13)20-17(23)10-5-11-18(20)24)22(26)27-12-15-8-4-7-14-6-2-3-9-16(14)15/h2-11H,12H2,1H3.
What are the key properties of naphthalen-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
naphthalen-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 395.82 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7825430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).