3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid

C27H35NO5 — CID 69112685

About 3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid

3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 69112685) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is 3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 69112685
• Molecular Formula: C27H35NO5
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.25
• IUPAC Name: 3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCCCOc1cc(C=C(C)C(=O)O)ccc1-c1cccc(CN(C)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C27H35NO5/c1-7-8-14-32-24-17-20(15-19(2)25(29)30)12-13-23(24)22-11-9-10-21(16-22)18-28(6)26(31)33-27(3,4)5/h9-13,15-17H,7-8,14,18H2,1-6H3,(H,29,30)
• InChIKey: HUPXIHZGSLLHOG-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid (CID 69112685) is 3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for 3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for 3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid is CCCCOc1cc(C=C(C)C(=O)O)ccc1-c1cccc(CN(C)C(=O)OC(C)(C)C)c1.

What is the InChIKey of 3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is HUPXIHZGSLLHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5/c1-7-8-14-32-24-17-20(15-19(2)25(29)30)12-13-23(24)22-11-9-10-21(16-22)18-28(6)26(31)33-27(3,4)5/h9-13,15-17H,7-8,14,18H2,1-6H3,(H,29,30).

What are the key properties of 3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid?

3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 453.58 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 69112685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).