4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid

C34H42F3NO5 — CID 70914843

IUPAC4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid
SMILESCOc1ccc(CCC(C)(C)C(=O)O)cc1C1=C(CN2C(=O)O[C@H](c3cc(C)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C34H42F3NO5/c1-20-14-23(17-25(15-20)34(35,36)37)29-21(2)38(31(41)43-29)19-24-18-32(3,4)12-11-26(24)27-16-22(8-9-28(27)42-7)10-13-33(5,6)30(39)40/h8-9,14-17,21,29H,10-13,18-19H2,1-7H3,(H,39,40)/t21-,29-/m0/s1
InChIKeyXRPWCOHDOUOIEM-LGGPFLRQSA-N
MW601.71 g/mol
LogP8.61
Rot. Bonds9

About 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid

4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid (PubChem CID 70914843) has the molecular formula C34H42F3NO5 and a molecular weight of 601.71 g/mol. Its IUPAC name is 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid
PubChem CID70914843
Molecular FormulaC34H42F3NO5
Molecular Weight601.71 g/mol
Exact Mass601.30
IUPAC Name4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid
SMILESCOc1ccc(CCC(C)(C)C(=O)O)cc1C1=C(CN2C(=O)O[C@H](c3cc(C)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C34H42F3NO5/c1-20-14-23(17-25(15-20)34(35,36)37)29-21(2)38(31(41)43-29)19-24-18-32(3,4)12-11-26(24)27-16-22(8-9-28(27)42-7)10-13-33(5,6)30(39)40/h8-9,14-17,21,29H,10-13,18-19H2,1-7H3,(H,39,40)/t21-,29-/m0/s1
InChIKeyXRPWCOHDOUOIEM-LGGPFLRQSA-N
XLogP8.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid (CID 70914843) is 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid is COc1ccc(CCC(C)(C)C(=O)O)cc1C1=C(CN2C(=O)O[C@H](c3cc(C)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1.
What is the InChIKey of 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid?
The InChIKey is XRPWCOHDOUOIEM-LGGPFLRQSA-N. The full InChI is InChI=1S/C34H42F3NO5/c1-20-14-23(17-25(15-20)34(35,36)37)29-21(2)38(31(41)43-29)19-24-18-32(3,4)12-11-26(24)27-16-22(8-9-28(27)42-7)10-13-33(5,6)30(39)40/h8-9,14-17,21,29H,10-13,18-19H2,1-7H3,(H,39,40)/t21-,29-/m0/s1.
What are the key properties of 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid?
4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid has a molecular weight of 601.71 g/mol, XLogP of 8.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 70914843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).