[4-[(Z)-[3-[(E)-2-(furan-2-ylmethylamino)hex-2-enyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2-methoxy-6-methylphenyl] benzoate

C38H39NO5 — CID 139505517

About [4-[(Z)-[3-[(E)-2-(furan-2-ylmethylamino)hex-2-enyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2-methoxy-6-methylphenyl] benzoate

[4-[(Z)-[3-[(E)-2-(furan-2-ylmethylamino)hex-2-enyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2-methoxy-6-methylphenyl] benzoate (PubChem CID 139505517) has the molecular formula C38H39NO5 and a molecular weight of 589.73 g/mol. Its IUPAC name is [4-[(Z)-[3-[(E)-2-(furan-2-ylmethylamino)hex-2-enyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2-methoxy-6-methylphenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[3-[(E)-2-(furan-2-ylmethylamino)hex-2-enyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2-methoxy-6-methylphenyl] benzoate
• PubChem CID: 139505517
• Molecular Formula: C38H39NO5
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.28
• IUPAC Name: [4-[(Z)-[3-[(E)-2-(furan-2-ylmethylamino)hex-2-enyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2-methoxy-6-methylphenyl] benzoate
• SMILES: CCC/C=C(\CC1=C(C)/C(=C/c2cc(C)c(OC(=O)c3ccccc3)c(OC)c2)c2ccc(OC)cc21)NCc1ccco1
• InChI: InChI=1S/C38H39NO5/c1-6-7-14-29(39-24-31-15-11-18-43-31)22-34-26(3)33(32-17-16-30(41-4)23-35(32)34)20-27-19-25(2)37(36(21-27)42-5)44-38(40)28-12-9-8-10-13-28/h8-21,23,39H,6-7,22,24H2,1-5H3/b29-14+,33-20-
• InChIKey: LUPUSDKFQMIZDZ-ONLIDYGYSA-N
• XLogP: 9.02
• TPSA: 69.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[3-[(E)-2-(furan-2-ylmethylamino)hex-2-enyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2-methoxy-6-methylphenyl] benzoate?

The IUPAC name of [4-[(Z)-[3-[(E)-2-(furan-2-ylmethylamino)hex-2-enyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2-methoxy-6-methylphenyl] benzoate (CID 139505517) is [4-[(Z)-[3-[(E)-2-(furan-2-ylmethylamino)hex-2-enyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2-methoxy-6-methylphenyl] benzoate.

What is the SMILES notation for [4-[(Z)-[3-[(E)-2-(furan-2-ylmethylamino)hex-2-enyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2-methoxy-6-methylphenyl] benzoate?

The canonical SMILES for [4-[(Z)-[3-[(E)-2-(furan-2-ylmethylamino)hex-2-enyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2-methoxy-6-methylphenyl] benzoate is CCC/C=C(\CC1=C(C)/C(=C/c2cc(C)c(OC(=O)c3ccccc3)c(OC)c2)c2ccc(OC)cc21)NCc1ccco1.

What is the InChIKey of [4-[(Z)-[3-[(E)-2-(furan-2-ylmethylamino)hex-2-enyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2-methoxy-6-methylphenyl] benzoate?

The InChIKey is LUPUSDKFQMIZDZ-ONLIDYGYSA-N. The full InChI is InChI=1S/C38H39NO5/c1-6-7-14-29(39-24-31-15-11-18-43-31)22-34-26(3)33(32-17-16-30(41-4)23-35(32)34)20-27-19-25(2)37(36(21-27)42-5)44-38(40)28-12-9-8-10-13-28/h8-21,23,39H,6-7,22,24H2,1-5H3/b29-14+,33-20-.

What are the key properties of [4-[(Z)-[3-[(E)-2-(furan-2-ylmethylamino)hex-2-enyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2-methoxy-6-methylphenyl] benzoate?

[4-[(Z)-[3-[(E)-2-(furan-2-ylmethylamino)hex-2-enyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2-methoxy-6-methylphenyl] benzoate has a molecular weight of 589.73 g/mol, XLogP of 9.02, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[3-[(E)-2-(furan-2-ylmethylamino)hex-2-enyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2-methoxy-6-methylphenyl] benzoate is sourced from PubChem (CID 139505517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).