4-[3-[2-[[(4S,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid

C31H29ClF3NO5S — CID 88968393

IUPAC4-[3-[2-[[(4S,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESC/C=C(/Cl)SC[C@H]1OC(=O)N(Cc2cc(C(F)(F)F)ccc2-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)[C@H]1C
InChIInChI=1S/C31H29ClF3NO5S/c1-5-28(32)42-16-27-18(3)36(30(39)41-27)15-21-13-22(31(33,34)35)8-10-24(21)25-14-19(7-11-26(25)40-4)23-9-6-20(29(37)38)12-17(23)2/h5-14,18,27H,15-16H2,1-4H3,(H,37,38)/b28-5-/t18-,27+/m0/s1
InChIKeyZYAFHOQHPOBCKI-LMFSVDGWSA-N
MW620.09 g/mol
LogP8.60
Rot. Bonds9

About 4-[3-[2-[[(4S,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[2-[[(4S,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 88968393) has the molecular formula C31H29ClF3NO5S and a molecular weight of 620.09 g/mol. Its IUPAC name is 4-[3-[2-[[(4S,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[[(4S,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID88968393
Molecular FormulaC31H29ClF3NO5S
Molecular Weight620.09 g/mol
Exact Mass619.14
IUPAC Name4-[3-[2-[[(4S,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESC/C=C(/Cl)SC[C@H]1OC(=O)N(Cc2cc(C(F)(F)F)ccc2-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)[C@H]1C
InChIInChI=1S/C31H29ClF3NO5S/c1-5-28(32)42-16-27-18(3)36(30(39)41-27)15-21-13-22(31(33,34)35)8-10-24(21)25-14-19(7-11-26(25)40-4)23-9-6-20(29(37)38)12-17(23)2/h5-14,18,27H,15-16H2,1-4H3,(H,37,38)/b28-5-/t18-,27+/m0/s1
InChIKeyZYAFHOQHPOBCKI-LMFSVDGWSA-N
XLogP8.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.09
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[2-[[(4S,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[(4S,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[2-[[(4S,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 88968393) is 4-[3-[2-[[(4S,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-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,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[2-[[(4S,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is C/C=C(/Cl)SC[C@H]1OC(=O)N(Cc2cc(C(F)(F)F)ccc2-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)[C@H]1C.
What is the InChIKey of 4-[3-[2-[[(4S,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is ZYAFHOQHPOBCKI-LMFSVDGWSA-N. The full InChI is InChI=1S/C31H29ClF3NO5S/c1-5-28(32)42-16-27-18(3)36(30(39)41-27)15-21-13-22(31(33,34)35)8-10-24(21)25-14-19(7-11-26(25)40-4)23-9-6-20(29(37)38)12-17(23)2/h5-14,18,27H,15-16H2,1-4H3,(H,37,38)/b28-5-/t18-,27+/m0/s1.
What are the key properties of 4-[3-[2-[[(4S,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[2-[[(4S,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 620.09 g/mol, XLogP of 8.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[(4S,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 88968393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).