(4R)-4-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one

C31H34F3NO4 — CID 67412138

IUPAC(4R)-4-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)C1CCC(Oc2ccc3cc([C@]4(C)COC(=O)N4)ccc3c2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C31H34F3NO4/c1-29(2,3)21-8-13-23(14-9-21)38-26-16-7-20-17-22(30(4)18-37-28(36)35-30)10-15-25(20)27(26)19-5-11-24(12-6-19)39-31(32,33)34/h5-7,10-12,15-17,21,23H,8-9,13-14,18H2,1-4H3,(H,35,36)/t21?,23?,30-/m0/s1
InChIKeyAOWISGSAVYSHIK-WADZGEJMSA-N
MW541.61 g/mol
LogP8.34
Rot. Bonds5

About (4R)-4-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one

(4R)-4-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 67412138) has the molecular formula C31H34F3NO4 and a molecular weight of 541.61 g/mol. Its IUPAC name is (4R)-4-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID67412138
Molecular FormulaC31H34F3NO4
Molecular Weight541.61 g/mol
Exact Mass541.24
IUPAC Name(4R)-4-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)C1CCC(Oc2ccc3cc([C@]4(C)COC(=O)N4)ccc3c2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C31H34F3NO4/c1-29(2,3)21-8-13-23(14-9-21)38-26-16-7-20-17-22(30(4)18-37-28(36)35-30)10-15-25(20)27(26)19-5-11-24(12-6-19)39-31(32,33)34/h5-7,10-12,15-17,21,23H,8-9,13-14,18H2,1-4H3,(H,35,36)/t21?,23?,30-/m0/s1
InChIKeyAOWISGSAVYSHIK-WADZGEJMSA-N
XLogP8.34
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one (CID 67412138) is (4R)-4-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one is CC(C)(C)C1CCC(Oc2ccc3cc([C@]4(C)COC(=O)N4)ccc3c2-c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (4R)-4-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is AOWISGSAVYSHIK-WADZGEJMSA-N. The full InChI is InChI=1S/C31H34F3NO4/c1-29(2,3)21-8-13-23(14-9-21)38-26-16-7-20-17-22(30(4)18-37-28(36)35-30)10-15-25(20)27(26)19-5-11-24(12-6-19)39-31(32,33)34/h5-7,10-12,15-17,21,23H,8-9,13-14,18H2,1-4H3,(H,35,36)/t21?,23?,30-/m0/s1.
What are the key properties of (4R)-4-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one?
(4R)-4-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 541.61 g/mol, XLogP of 8.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[6-(4-tert-butylcyclohexyl)oxy-5-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 67412138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).