(4S,5R)-2-(2-chloro-6-fluorophenyl)-5-methyl-4-[4-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole

C23H19ClFNO — CID 59069399

IUPAC(4S,5R)-2-(2-chloro-6-fluorophenyl)-5-methyl-4-[4-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(-c2ccc([C@@H]3N=C(c4c(F)cccc4Cl)O[C@@H]3C)cc2)cc1
InChIInChI=1S/C23H19ClFNO/c1-14-6-8-16(9-7-14)17-10-12-18(13-11-17)22-15(2)27-23(26-22)21-19(24)4-3-5-20(21)25/h3-13,15,22H,1-2H3/t15-,22-/m1/s1
InChIKeyCLWQDNVNJPBBSI-IVZQSRNASA-N
MW379.86 g/mol
LogP6.36
Rot. Bonds3

About (4S,5R)-2-(2-chloro-6-fluorophenyl)-5-methyl-4-[4-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole

(4S,5R)-2-(2-chloro-6-fluorophenyl)-5-methyl-4-[4-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 59069399) has the molecular formula C23H19ClFNO and a molecular weight of 379.86 g/mol. Its IUPAC name is (4S,5R)-2-(2-chloro-6-fluorophenyl)-5-methyl-4-[4-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5R)-2-(2-chloro-6-fluorophenyl)-5-methyl-4-[4-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID59069399
Molecular FormulaC23H19ClFNO
Molecular Weight379.86 g/mol
Exact Mass379.11
IUPAC Name(4S,5R)-2-(2-chloro-6-fluorophenyl)-5-methyl-4-[4-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(-c2ccc([C@@H]3N=C(c4c(F)cccc4Cl)O[C@@H]3C)cc2)cc1
InChIInChI=1S/C23H19ClFNO/c1-14-6-8-16(9-7-14)17-10-12-18(13-11-17)22-15(2)27-23(26-22)21-19(24)4-3-5-20(21)25/h3-13,15,22H,1-2H3/t15-,22-/m1/s1
InChIKeyCLWQDNVNJPBBSI-IVZQSRNASA-N
XLogP6.36
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.86
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-Tert-butylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 14853220
2-(2,6-Difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole
CID 15007761
2-(2,6-Difluorophenyl)-4-(4-n-decylphenyl)-2-oxazoline
CID 15007772
4-(4-Chlorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 14853209
2-(2,6-Difluorophenyl)-4-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole
CID 14853231
4-(2,4-Dichlorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 14853265
4-(4-Chloro-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 14853272
4-(4-Chloro-3-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 14853293
2-(2,6-Difluorophenyl)-4-(2-fluoro-4-octylphenyl)-4,5-dihydro-1,3-oxazole
CID 15008028
2-(2,6-Difluorophenyl)-4-(2-fluoro-4-heptylphenyl)-4,5-dihydro-1,3-oxazole
CID 15008032
4-(2-Chloro-4-octylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 15008033
4-(4-Decyl-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 15008037

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(2-chloro-6-fluorophenyl)-5-methyl-4-[4-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5R)-2-(2-chloro-6-fluorophenyl)-5-methyl-4-[4-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole (CID 59069399) is (4S,5R)-2-(2-chloro-6-fluorophenyl)-5-methyl-4-[4-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5R)-2-(2-chloro-6-fluorophenyl)-5-methyl-4-[4-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5R)-2-(2-chloro-6-fluorophenyl)-5-methyl-4-[4-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole is Cc1ccc(-c2ccc([C@@H]3N=C(c4c(F)cccc4Cl)O[C@@H]3C)cc2)cc1.
What is the InChIKey of (4S,5R)-2-(2-chloro-6-fluorophenyl)-5-methyl-4-[4-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is CLWQDNVNJPBBSI-IVZQSRNASA-N. The full InChI is InChI=1S/C23H19ClFNO/c1-14-6-8-16(9-7-14)17-10-12-18(13-11-17)22-15(2)27-23(26-22)21-19(24)4-3-5-20(21)25/h3-13,15,22H,1-2H3/t15-,22-/m1/s1.
What are the key properties of (4S,5R)-2-(2-chloro-6-fluorophenyl)-5-methyl-4-[4-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole?
(4S,5R)-2-(2-chloro-6-fluorophenyl)-5-methyl-4-[4-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 379.86 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(2-chloro-6-fluorophenyl)-5-methyl-4-[4-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 59069399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).