2-[2,4-dimethoxy-5-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid

C27H27NO6 — CID 143857672

IUPAC2-[2,4-dimethoxy-5-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
SMILESCOc1cc(OC)c(-c2ccccc2CN2C(=O)O[C@H](c3ccccc3)[C@@H]2C)cc1CC(=O)O
InChIInChI=1S/C27H27NO6/c1-17-26(18-9-5-4-6-10-18)34-27(31)28(17)16-19-11-7-8-12-21(19)22-13-20(14-25(29)30)23(32-2)15-24(22)33-3/h4-13,15,17,26H,14,16H2,1-3H3,(H,29,30)/t17-,26-/m0/s1
InChIKeyZHLNWLLUXZMLRT-QLXKLKPCSA-N
MW461.51 g/mol
LogP5.08
Rot. Bonds8

About 2-[2,4-dimethoxy-5-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid

2-[2,4-dimethoxy-5-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid (PubChem CID 143857672) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-[2,4-dimethoxy-5-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2,4-dimethoxy-5-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
PubChem CID143857672
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name2-[2,4-dimethoxy-5-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
SMILESCOc1cc(OC)c(-c2ccccc2CN2C(=O)O[C@H](c3ccccc3)[C@@H]2C)cc1CC(=O)O
InChIInChI=1S/C27H27NO6/c1-17-26(18-9-5-4-6-10-18)34-27(31)28(17)16-19-11-7-8-12-21(19)22-13-20(14-25(29)30)23(32-2)15-24(22)33-3/h4-13,15,17,26H,14,16H2,1-3H3,(H,29,30)/t17-,26-/m0/s1
InChIKeyZHLNWLLUXZMLRT-QLXKLKPCSA-N
XLogP5.08
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dimethoxy-5-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2,4-dimethoxy-5-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid (CID 143857672) is 2-[2,4-dimethoxy-5-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2,4-dimethoxy-5-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2,4-dimethoxy-5-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid is COc1cc(OC)c(-c2ccccc2CN2C(=O)O[C@H](c3ccccc3)[C@@H]2C)cc1CC(=O)O.
What is the InChIKey of 2-[2,4-dimethoxy-5-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid?
The InChIKey is ZHLNWLLUXZMLRT-QLXKLKPCSA-N. The full InChI is InChI=1S/C27H27NO6/c1-17-26(18-9-5-4-6-10-18)34-27(31)28(17)16-19-11-7-8-12-21(19)22-13-20(14-25(29)30)23(32-2)15-24(22)33-3/h4-13,15,17,26H,14,16H2,1-3H3,(H,29,30)/t17-,26-/m0/s1.
What are the key properties of 2-[2,4-dimethoxy-5-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid?
2-[2,4-dimethoxy-5-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid has a molecular weight of 461.51 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dimethoxy-5-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 143857672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).