3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid

C26H21ClN2O4 — CID 126237941

About 3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid

3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid (PubChem CID 126237941) has the molecular formula C26H21ClN2O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126237941
• Molecular Formula: C26H21ClN2O4
• Molecular Weight: 460.92 g/mol
• Exact Mass: 460.12
• IUPAC Name: 3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid
• SMILES: C[C@@H](NC(=O)/C(C#N)=C\c1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1)c1ccccc1
• InChI: InChI=1S/C26H21ClN2O4/c1-17(20-7-3-2-4-8-20)29-25(30)22(15-28)12-18-10-11-24(23(27)14-18)33-16-19-6-5-9-21(13-19)26(31)32/h2-14,17H,16H2,1H3,(H,29,30)(H,31,32)/b22-12-/t17-/m1/s1
• InChIKey: MABATETWPSFPCM-MTEVNVADSA-N
• XLogP: 5.40
• TPSA: 99.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.92
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid (CID 126237941) is 3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid is C[C@@H](NC(=O)/C(C#N)=C\c1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1)c1ccccc1.

What is the InChIKey of 3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid?

The InChIKey is MABATETWPSFPCM-MTEVNVADSA-N. The full InChI is InChI=1S/C26H21ClN2O4/c1-17(20-7-3-2-4-8-20)29-25(30)22(15-28)12-18-10-11-24(23(27)14-18)33-16-19-6-5-9-21(13-19)26(31)32/h2-14,17H,16H2,1H3,(H,29,30)(H,31,32)/b22-12-/t17-/m1/s1.

What are the key properties of 3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid?

3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid has a molecular weight of 460.92 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126237941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).