butyl (E)-3-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]phenyl]but-2-enoate

C35H41NO7 — CID 139683857

About butyl (E)-3-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]phenyl]but-2-enoate

butyl (E)-3-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]phenyl]but-2-enoate (PubChem CID 139683857) has the molecular formula C35H41NO7 and a molecular weight of 587.71 g/mol. Its IUPAC name is butyl (E)-3-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]phenyl]but-2-enoate.

Molecular Properties

• Compound Name: butyl (E)-3-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]phenyl]but-2-enoate
• PubChem CID: 139683857
• Molecular Formula: C35H41NO7
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.29
• IUPAC Name: butyl (E)-3-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]phenyl]but-2-enoate
• SMILES: CCCCOC(=O)/C=C(\C)c1ccc(Oc2ccc(CC(NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C35H41NO7/c1-6-7-21-40-32(37)22-25(2)28-15-19-30(20-16-28)42-29-17-13-26(14-18-29)23-31(36-34(39)43-35(3,4)5)33(38)41-24-27-11-9-8-10-12-27/h8-20,22,31H,6-7,21,23-24H2,1-5H3,(H,36,39)/b25-22+
• InChIKey: VIJAAIOBLVPFJY-YYDJUVGSSA-N
• XLogP: 7.40
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 butyl (E)-3-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]phenyl]but-2-enoate?

The IUPAC name of butyl (E)-3-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]phenyl]but-2-enoate (CID 139683857) is butyl (E)-3-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]phenyl]but-2-enoate.

What is the SMILES notation for butyl (E)-3-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]phenyl]but-2-enoate?

The canonical SMILES for butyl (E)-3-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]phenyl]but-2-enoate is CCCCOC(=O)/C=C(\C)c1ccc(Oc2ccc(CC(NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)cc2)cc1.

What is the InChIKey of butyl (E)-3-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]phenyl]but-2-enoate?

The InChIKey is VIJAAIOBLVPFJY-YYDJUVGSSA-N. The full InChI is InChI=1S/C35H41NO7/c1-6-7-21-40-32(37)22-25(2)28-15-19-30(20-16-28)42-29-17-13-26(14-18-29)23-31(36-34(39)43-35(3,4)5)33(38)41-24-27-11-9-8-10-12-27/h8-20,22,31H,6-7,21,23-24H2,1-5H3,(H,36,39)/b25-22+.

What are the key properties of butyl (E)-3-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]phenyl]but-2-enoate?

butyl (E)-3-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]phenyl]but-2-enoate has a molecular weight of 587.71 g/mol, XLogP of 7.40, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (E)-3-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]phenyl]but-2-enoate is sourced from PubChem (CID 139683857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).