(3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one

C35H29FN2O2 — CID 58095968

IUPAC(3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@@H](C)c3ccc4ccccc4c3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C35H29FN2O2/c1-22-10-13-30(31(36)15-22)27-18-28(33-21-35(40-38-33)32-9-5-6-14-37-32)20-29(19-27)34(39)16-23(2)25-12-11-24-7-3-4-8-26(24)17-25/h3-15,17-20,23,35H,16,21H2,1-2H3/t23-,35?/m1/s1
InChIKeyAVBOVWFYOYNTDB-MMHRDOBHSA-N
MW528.63 g/mol
LogP8.59
Rot. Bonds7

About (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one

(3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one (PubChem CID 58095968) has the molecular formula C35H29FN2O2 and a molecular weight of 528.63 g/mol. Its IUPAC name is (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one.

Molecular Properties

Compound Name(3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one
PubChem CID58095968
Molecular FormulaC35H29FN2O2
Molecular Weight528.63 g/mol
Exact Mass528.22
IUPAC Name(3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@@H](C)c3ccc4ccccc4c3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C35H29FN2O2/c1-22-10-13-30(31(36)15-22)27-18-28(33-21-35(40-38-33)32-9-5-6-14-37-32)20-29(19-27)34(39)16-23(2)25-12-11-24-7-3-4-8-26(24)17-25/h3-15,17-20,23,35H,16,21H2,1-2H3/t23-,35?/m1/s1
InChIKeyAVBOVWFYOYNTDB-MMHRDOBHSA-N
XLogP8.59
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one?
The IUPAC name of (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one (CID 58095968) is (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one.
What is the SMILES notation for (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one?
The canonical SMILES for (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one is Cc1ccc(-c2cc(C(=O)C[C@@H](C)c3ccc4ccccc4c3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one?
The InChIKey is AVBOVWFYOYNTDB-MMHRDOBHSA-N. The full InChI is InChI=1S/C35H29FN2O2/c1-22-10-13-30(31(36)15-22)27-18-28(33-21-35(40-38-33)32-9-5-6-14-37-32)20-29(19-27)34(39)16-23(2)25-12-11-24-7-3-4-8-26(24)17-25/h3-15,17-20,23,35H,16,21H2,1-2H3/t23-,35?/m1/s1.
What are the key properties of (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one?
(3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one has a molecular weight of 528.63 g/mol, XLogP of 8.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-naphthalen-2-ylbutan-1-one is sourced from PubChem (CID 58095968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).