4-[3-[2-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid

C33H28F3NO5 — CID 25009870

IUPAC4-[3-[2-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C33H28F3NO5/c1-20-14-23(31(38)39)8-11-27(20)22-9-13-30(41-2)29(17-22)28-12-10-25(33(34,35)36)16-24(28)18-37-26(19-42-32(37)40)15-21-6-4-3-5-7-21/h3-14,16-17,26H,15,18-19H2,1-2H3,(H,38,39)/t26-/m0/s1
InChIKeyKQIZEBGBAHYKHR-SANMLTNESA-N
MW575.58 g/mol
LogP7.62
Rot. Bonds8

About 4-[3-[2-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[2-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 25009870) has the molecular formula C33H28F3NO5 and a molecular weight of 575.58 g/mol. Its IUPAC name is 4-[3-[2-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID25009870
Molecular FormulaC33H28F3NO5
Molecular Weight575.58 g/mol
Exact Mass575.19
IUPAC Name4-[3-[2-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C33H28F3NO5/c1-20-14-23(31(38)39)8-11-27(20)22-9-13-30(41-2)29(17-22)28-12-10-25(33(34,35)36)16-24(28)18-37-26(19-42-32(37)40)15-21-6-4-3-5-7-21/h3-14,16-17,26H,15,18-19H2,1-2H3,(H,38,39)/t26-/m0/s1
InChIKeyKQIZEBGBAHYKHR-SANMLTNESA-N
XLogP7.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[2-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 25009870) is 4-[3-[2-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[2-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[2-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of 4-[3-[2-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is KQIZEBGBAHYKHR-SANMLTNESA-N. The full InChI is InChI=1S/C33H28F3NO5/c1-20-14-23(31(38)39)8-11-27(20)22-9-13-30(41-2)29(17-22)28-12-10-25(33(34,35)36)16-24(28)18-37-26(19-42-32(37)40)15-21-6-4-3-5-7-21/h3-14,16-17,26H,15,18-19H2,1-2H3,(H,38,39)/t26-/m0/s1.
What are the key properties of 4-[3-[2-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[2-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 575.58 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 25009870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).