[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-3-oxopropyl] acetate

C38H38N2O9 — CID 75110781

About [2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-3-oxopropyl] acetate

[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-3-oxopropyl] acetate (PubChem CID 75110781) has the molecular formula C38H38N2O9 and a molecular weight of 666.73 g/mol. Its IUPAC name is [2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-3-oxopropyl] acetate.

Molecular Properties

• Compound Name: [2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-3-oxopropyl] acetate
• PubChem CID: 75110781
• Molecular Formula: C38H38N2O9
• Molecular Weight: 666.73 g/mol
• Exact Mass: 666.26
• IUPAC Name: [2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-3-oxopropyl] acetate
• SMILES: COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(COC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C38H38N2O9/c1-23(41)48-22-32(40-38(43)49-21-30-28-12-8-6-10-26(28)27-11-7-9-13-29(27)30)37(42)39-31-18-24(16-17-33(31)44-2)14-15-25-19-34(45-3)36(47-5)35(20-25)46-4/h6-20,30,32H,21-22H2,1-5H3,(H,39,42)(H,40,43)
• InChIKey: NXNGTIBMZZDBRE-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 130.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-3-oxopropyl] acetate?

The IUPAC name of [2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-3-oxopropyl] acetate (CID 75110781) is [2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-3-oxopropyl] acetate.

What is the SMILES notation for [2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-3-oxopropyl] acetate?

The canonical SMILES for [2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-3-oxopropyl] acetate is COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(COC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of [2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-3-oxopropyl] acetate?

The InChIKey is NXNGTIBMZZDBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O9/c1-23(41)48-22-32(40-38(43)49-21-30-28-12-8-6-10-26(28)27-11-7-9-13-29(27)30)37(42)39-31-18-24(16-17-33(31)44-2)14-15-25-19-34(45-3)36(47-5)35(20-25)46-4/h6-20,30,32H,21-22H2,1-5H3,(H,39,42)(H,40,43).

What are the key properties of [2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-3-oxopropyl] acetate?

[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-3-oxopropyl] acetate has a molecular weight of 666.73 g/mol, XLogP of 6.30, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-3-oxopropyl] acetate is sourced from PubChem (CID 75110781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).