5-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-2-[(Z)-2-(methylamino)ethenyl]benzoic acid

C39H45Cl2N5O4 — CID 145363477

About 5-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-2-[(Z)-2-(methylamino)ethenyl]benzoic acid

5-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-2-[(Z)-2-(methylamino)ethenyl]benzoic acid (PubChem CID 145363477) has the molecular formula C39H45Cl2N5O4 and a molecular weight of 718.73 g/mol. Its IUPAC name is 5-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-2-[(Z)-2-(methylamino)ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-2-[(Z)-2-(methylamino)ethenyl]benzoic acid
• PubChem CID: 145363477
• Molecular Formula: C39H45Cl2N5O4
• Molecular Weight: 718.73 g/mol
• Exact Mass: 717.28
• IUPAC Name: 5-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-2-[(Z)-2-(methylamino)ethenyl]benzoic acid
• SMILES: CN/C=C\c1ccc(/C=C(\CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c2N[C@H](C)CNC=O)cc1C(=O)O
• InChI: InChI=1S/C39H45Cl2N5O4/c1-23-17-31(18-24(2)37(23)41)50-16-8-9-30(19-28-10-11-29(14-15-42-6)33(20-28)39(48)49)32-12-13-34(40)36(35-26(4)45-46(7)27(35)5)38(32)44-25(3)21-43-22-47/h10-15,17-20,22,25,42,44H,8-9,16,21H2,1-7H3,(H,43,47)(H,48,49)/b15-14-,30-19+/t25-/m1/s1
• InChIKey: FZZLFABHBIWNJS-NALIUFGHSA-N
• XLogP: 8.46
• TPSA: 117.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.73
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-2-[(Z)-2-(methylamino)ethenyl]benzoic acid?

The IUPAC name of 5-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-2-[(Z)-2-(methylamino)ethenyl]benzoic acid (CID 145363477) is 5-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-2-[(Z)-2-(methylamino)ethenyl]benzoic acid.

What is the SMILES notation for 5-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-2-[(Z)-2-(methylamino)ethenyl]benzoic acid?

The canonical SMILES for 5-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-2-[(Z)-2-(methylamino)ethenyl]benzoic acid is CN/C=C\c1ccc(/C=C(\CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c2N[C@H](C)CNC=O)cc1C(=O)O.

What is the InChIKey of 5-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-2-[(Z)-2-(methylamino)ethenyl]benzoic acid?

The InChIKey is FZZLFABHBIWNJS-NALIUFGHSA-N. The full InChI is InChI=1S/C39H45Cl2N5O4/c1-23-17-31(18-24(2)37(23)41)50-16-8-9-30(19-28-10-11-29(14-15-42-6)33(20-28)39(48)49)32-12-13-34(40)36(35-26(4)45-46(7)27(35)5)38(32)44-25(3)21-43-22-47/h10-15,17-20,22,25,42,44H,8-9,16,21H2,1-7H3,(H,43,47)(H,48,49)/b15-14-,30-19+/t25-/m1/s1.

What are the key properties of 5-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-2-[(Z)-2-(methylamino)ethenyl]benzoic acid?

5-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-2-[(Z)-2-(methylamino)ethenyl]benzoic acid has a molecular weight of 718.73 g/mol, XLogP of 8.46, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-2-[(Z)-2-(methylamino)ethenyl]benzoic acid is sourced from PubChem (CID 145363477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).