(E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid

C26H32N2O6 — CID 89237056

About (E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid

(E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid (PubChem CID 89237056) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is (E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid
• PubChem CID: 89237056
• Molecular Formula: C26H32N2O6
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.23
• IUPAC Name: (E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid
• SMILES: COc1ccc(Oc2cc(/C=C/C(=O)O)ccc2NCC2CCCN2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C26H32N2O6/c1-26(2,3)34-25(31)28-15-5-6-19(28)17-27-22-13-7-18(8-14-24(29)30)16-23(22)33-21-11-9-20(32-4)10-12-21/h7-14,16,19,27H,5-6,15,17H2,1-4H3,(H,29,30)/b14-8+
• InChIKey: VNNLMAFYMKECBJ-RIYZIHGNSA-N
• XLogP: 5.40
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid (CID 89237056) is (E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid is COc1ccc(Oc2cc(/C=C/C(=O)O)ccc2NCC2CCCN2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of (E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid?

The InChIKey is VNNLMAFYMKECBJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-26(2,3)34-25(31)28-15-5-6-19(28)17-27-22-13-7-18(8-14-24(29)30)16-23(22)33-21-11-9-20(32-4)10-12-21/h7-14,16,19,27H,5-6,15,17H2,1-4H3,(H,29,30)/b14-8+.

What are the key properties of (E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid?

(E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid has a molecular weight of 468.55 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 89237056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).