2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid

C30H22F3N3O6 — CID 89378940

IUPAC2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
SMILESCOC(=O)[C@H](Cc1ccc(N=O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIInChI=1S/C30H22F3N3O6/c1-42-29(40)26(15-19-6-11-21(36-41)12-7-19)35-27(37)25-16-23(28(38)39)22-14-18(8-13-24(22)34-25)3-2-17-4-9-20(10-5-17)30(31,32)33/h2-14,16,26H,15H2,1H3,(H,35,37)(H,38,39)/b3-2+/t26-/m0/s1
InChIKeyZICKRDOCLRUFDP-HPHQOREJSA-N
MW577.52 g/mol
LogP6.03
Rot. Bonds9

About 2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid

2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid (PubChem CID 89378940) has the molecular formula C30H22F3N3O6 and a molecular weight of 577.52 g/mol. Its IUPAC name is 2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
PubChem CID89378940
Molecular FormulaC30H22F3N3O6
Molecular Weight577.52 g/mol
Exact Mass577.15
IUPAC Name2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
SMILESCOC(=O)[C@H](Cc1ccc(N=O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIInChI=1S/C30H22F3N3O6/c1-42-29(40)26(15-19-6-11-21(36-41)12-7-19)35-27(37)25-16-23(28(38)39)22-14-18(8-13-24(22)34-25)3-2-17-4-9-20(10-5-17)30(31,32)33/h2-14,16,26H,15H2,1H3,(H,35,37)(H,38,39)/b3-2+/t26-/m0/s1
InChIKeyZICKRDOCLRUFDP-HPHQOREJSA-N
XLogP6.03
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 16050817
CID 16050817
CID 16050532
CID 16050532
CID 16050623
CID 16050623
CID 16050624
CID 16050624
CID 16050724
CID 16050724
CID 16050816
CID 16050816
CID 25026772
CID 25026772
CID 57602135
CID 57602135
CID 57602171
CID 57602171
CID 72946458
CID 72946458
CID 25026775
CID 25026775
CID 57602232
CID 57602232

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid (CID 89378940) is 2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid is COC(=O)[C@H](Cc1ccc(N=O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1.
What is the InChIKey of 2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid?
The InChIKey is ZICKRDOCLRUFDP-HPHQOREJSA-N. The full InChI is InChI=1S/C30H22F3N3O6/c1-42-29(40)26(15-19-6-11-21(36-41)12-7-19)35-27(37)25-16-23(28(38)39)22-14-18(8-13-24(22)34-25)3-2-17-4-9-20(10-5-17)30(31,32)33/h2-14,16,26H,15H2,1H3,(H,35,37)(H,38,39)/b3-2+/t26-/m0/s1.
What are the key properties of 2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid?
2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid has a molecular weight of 577.52 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 89378940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).