3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid

C34H29ClF3NO5 — CID 58355999

IUPAC3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2Cl)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H29ClF3NO5/c1-18-5-8-26(28-15-21(7-10-30(28)43-4)27-9-6-22(32(40)41)16-29(27)35)24(11-18)17-39-20(3)31(44-33(39)42)23-12-19(2)13-25(14-23)34(36,37)38/h5-16,20,31H,17H2,1-4H3,(H,40,41)/t20-,31-/m0/s1
InChIKeyOMNOXQNHRKCTEC-GEFUHLBYSA-N
MW624.06 g/mol
LogP9.10
Rot. Bonds7

About 3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid

3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid (PubChem CID 58355999) has the molecular formula C34H29ClF3NO5 and a molecular weight of 624.06 g/mol. Its IUPAC name is 3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid
PubChem CID58355999
Molecular FormulaC34H29ClF3NO5
Molecular Weight624.06 g/mol
Exact Mass623.17
IUPAC Name3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2Cl)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H29ClF3NO5/c1-18-5-8-26(28-15-21(7-10-30(28)43-4)27-9-6-22(32(40)41)16-29(27)35)24(11-18)17-39-20(3)31(44-33(39)42)23-12-19(2)13-25(14-23)34(36,37)38/h5-16,20,31H,17H2,1-4H3,(H,40,41)/t20-,31-/m0/s1
InChIKeyOMNOXQNHRKCTEC-GEFUHLBYSA-N
XLogP9.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.06
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid?
The IUPAC name of 3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid (CID 58355999) is 3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2Cl)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid?
The InChIKey is OMNOXQNHRKCTEC-GEFUHLBYSA-N. The full InChI is InChI=1S/C34H29ClF3NO5/c1-18-5-8-26(28-15-21(7-10-30(28)43-4)27-9-6-22(32(40)41)16-29(27)35)24(11-18)17-39-20(3)31(44-33(39)42)23-12-19(2)13-25(14-23)34(36,37)38/h5-16,20,31H,17H2,1-4H3,(H,40,41)/t20-,31-/m0/s1.
What are the key properties of 3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid?
3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid has a molecular weight of 624.06 g/mol, XLogP of 9.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid is sourced from PubChem (CID 58355999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).