4-[3-[2-[[(4S,5R)-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid

C34H31F4NO5 — CID 163673954

IUPAC4-[3-[2-[[(4S,5R)-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESC=C(/C=C(F)\C=C/C)[C@H]1OC(=O)N(Cc2cc(C(F)(F)F)ccc2-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)[C@H]1C
InChIInChI=1S/C34H31F4NO5/c1-6-7-26(35)15-20(3)31-21(4)39(33(42)44-31)18-24-16-25(34(36,37)38)10-12-28(24)29-17-22(9-13-30(29)43-5)27-11-8-23(32(40)41)14-19(27)2/h6-17,21,31H,3,18H2,1-2,4-5H3,(H,40,41)/b7-6-,26-15+/t21-,31+/m0/s1
InChIKeyJEZUXVUEHCFXTF-YEUTVRTHSA-N
MW609.62 g/mol
LogP8.75
Rot. Bonds9

About 4-[3-[2-[[(4S,5R)-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[2-[[(4S,5R)-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 163673954) has the molecular formula C34H31F4NO5 and a molecular weight of 609.62 g/mol. Its IUPAC name is 4-[3-[2-[[(4S,5R)-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-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,5R)-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID163673954
Molecular FormulaC34H31F4NO5
Molecular Weight609.62 g/mol
Exact Mass609.21
IUPAC Name4-[3-[2-[[(4S,5R)-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESC=C(/C=C(F)\C=C/C)[C@H]1OC(=O)N(Cc2cc(C(F)(F)F)ccc2-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)[C@H]1C
InChIInChI=1S/C34H31F4NO5/c1-6-7-26(35)15-20(3)31-21(4)39(33(42)44-31)18-24-16-25(34(36,37)38)10-12-28(24)29-17-22(9-13-30(29)43-5)27-11-8-23(32(40)41)14-19(27)2/h6-17,21,31H,3,18H2,1-2,4-5H3,(H,40,41)/b7-6-,26-15+/t21-,31+/m0/s1
InChIKeyJEZUXVUEHCFXTF-YEUTVRTHSA-N
XLogP8.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.62
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[(4S,5R)-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-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,5R)-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 163673954) is 4-[3-[2-[[(4S,5R)-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-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,5R)-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-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,5R)-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is C=C(/C=C(F)\C=C/C)[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,5R)-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is JEZUXVUEHCFXTF-YEUTVRTHSA-N. The full InChI is InChI=1S/C34H31F4NO5/c1-6-7-26(35)15-20(3)31-21(4)39(33(42)44-31)18-24-16-25(34(36,37)38)10-12-28(24)29-17-22(9-13-30(29)43-5)27-11-8-23(32(40)41)14-19(27)2/h6-17,21,31H,3,18H2,1-2,4-5H3,(H,40,41)/b7-6-,26-15+/t21-,31+/m0/s1.
What are the key properties of 4-[3-[2-[[(4S,5R)-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[2-[[(4S,5R)-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 609.62 g/mol, XLogP of 8.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[(4S,5R)-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 163673954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).