4-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,4-oxazepan-5-one

C19H18F3NO2 — CID 146298557

IUPAC4-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,4-oxazepan-5-one
SMILESCc1ccc(N2CC(c3ccc(C(F)(F)F)cc3)OCCC2=O)cc1
InChIInChI=1S/C19H18F3NO2/c1-13-2-8-16(9-3-13)23-12-17(25-11-10-18(23)24)14-4-6-15(7-5-14)19(20,21)22/h2-9,17H,10-12H2,1H3
InChIKeyREEDYDHHGZWXNW-UHFFFAOYSA-N
MW349.35 g/mol
LogP4.51
Rot. Bonds2

About 4-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,4-oxazepan-5-one

4-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,4-oxazepan-5-one (PubChem CID 146298557) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,4-oxazepan-5-one
PubChem CID146298557
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name4-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,4-oxazepan-5-one
SMILESCc1ccc(N2CC(c3ccc(C(F)(F)F)cc3)OCCC2=O)cc1
InChIInChI=1S/C19H18F3NO2/c1-13-2-8-16(9-3-13)23-12-17(25-11-10-18(23)24)14-4-6-15(7-5-14)19(20,21)22/h2-9,17H,10-12H2,1H3
InChIKeyREEDYDHHGZWXNW-UHFFFAOYSA-N
XLogP4.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,4-oxazepan-5-one (CID 146298557) is 4-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,4-oxazepan-5-one is Cc1ccc(N2CC(c3ccc(C(F)(F)F)cc3)OCCC2=O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,4-oxazepan-5-one?
The InChIKey is REEDYDHHGZWXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO2/c1-13-2-8-16(9-3-13)23-12-17(25-11-10-18(23)24)14-4-6-15(7-5-14)19(20,21)22/h2-9,17H,10-12H2,1H3.
What are the key properties of 4-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,4-oxazepan-5-one?
4-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,4-oxazepan-5-one has a molecular weight of 349.35 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 146298557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).