methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate

C30H31NO5 — CID 140557843

About methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate

methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate (PubChem CID 140557843) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate
• PubChem CID: 140557843
• Molecular Formula: C30H31NO5
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.22
• IUPAC Name: methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate
• SMILES: COC(=O)c1ccc(C=Cc2ccc(C=Cc3ccc(NC(=O)OC(C)(C)C)cc3)c(OC)c2)cc1
• InChI: InChI=1S/C30H31NO5/c1-30(2,3)36-29(33)31-26-18-12-22(13-19-26)8-14-24-15-11-23(20-27(24)34-4)7-6-21-9-16-25(17-10-21)28(32)35-5/h6-20H,1-5H3,(H,31,33)
• InChIKey: HCRFLBJSELLPBR-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate?

The IUPAC name of methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate (CID 140557843) is methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate.

What is the SMILES notation for methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate?

The canonical SMILES for methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate is COC(=O)c1ccc(C=Cc2ccc(C=Cc3ccc(NC(=O)OC(C)(C)C)cc3)c(OC)c2)cc1.

What is the InChIKey of methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate?

The InChIKey is HCRFLBJSELLPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-30(2,3)36-29(33)31-26-18-12-22(13-19-26)8-14-24-15-11-23(20-27(24)34-4)7-6-21-9-16-25(17-10-21)28(32)35-5/h6-20H,1-5H3,(H,31,33).

What are the key properties of methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate?

methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate has a molecular weight of 485.58 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate is sourced from PubChem (CID 140557843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).