2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

C28H28N2O4 — CID 58476145

IUPAC2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2NC1c1cccc(N2C(=O)OC[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C28H28N2O4/c1-28(2)16-21-14-20(26(31)32)11-12-24(21)29-25(28)19-9-6-10-22(15-19)30-23(17-34-27(30)33)13-18-7-4-3-5-8-18/h3-12,14-15,23,25,29H,13,16-17H2,1-2H3,(H,31,32)/t23-,25?/m0/s1
InChIKeyUZSOXKGQBMUGPX-LFQPHHBNSA-N
MW456.54 g/mol
LogP5.69
Rot. Bonds5

About 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 58476145) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID58476145
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2NC1c1cccc(N2C(=O)OC[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C28H28N2O4/c1-28(2)16-21-14-20(26(31)32)11-12-24(21)29-25(28)19-9-6-10-22(15-19)30-23(17-34-27(30)33)13-18-7-4-3-5-8-18/h3-12,14-15,23,25,29H,13,16-17H2,1-2H3,(H,31,32)/t23-,25?/m0/s1
InChIKeyUZSOXKGQBMUGPX-LFQPHHBNSA-N
XLogP5.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (CID 58476145) is 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is CC1(C)Cc2cc(C(=O)O)ccc2NC1c1cccc(N2C(=O)OC[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is UZSOXKGQBMUGPX-LFQPHHBNSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-28(2)16-21-14-20(26(31)32)11-12-24(21)29-25(28)19-9-6-10-22(15-19)30-23(17-34-27(30)33)13-18-7-4-3-5-8-18/h3-12,14-15,23,25,29H,13,16-17H2,1-2H3,(H,31,32)/t23-,25?/m0/s1.
What are the key properties of 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 58476145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).