5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide

C32H37NO3 — CID 130357529

About 5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide

5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide (PubChem CID 130357529) has the molecular formula C32H37NO3 and a molecular weight of 483.65 g/mol. Its IUPAC name is 5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide
• PubChem CID: 130357529
• Molecular Formula: C32H37NO3
• Molecular Weight: 483.65 g/mol
• Exact Mass: 483.28
• IUPAC Name: 5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide
• SMILES: CCCC(CC)Oc1ccc(C2=C(c3ccc(OC)cc3C)CCCc3cc(C(N)=O)ccc32)cc1
• InChI: InChI=1S/C32H37NO3/c1-5-8-25(6-2)36-26-14-11-22(12-15-26)31-29-17-13-24(32(33)34)20-23(29)9-7-10-30(31)28-18-16-27(35-4)19-21(28)3/h11-20,25H,5-10H2,1-4H3,(H2,33,34)
• InChIKey: AOXHSOONNNTSAS-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.65
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide?

The IUPAC name of 5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide (CID 130357529) is 5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide.

What is the SMILES notation for 5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide?

The canonical SMILES for 5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide is CCCC(CC)Oc1ccc(C2=C(c3ccc(OC)cc3C)CCCc3cc(C(N)=O)ccc32)cc1.

What is the InChIKey of 5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide?

The InChIKey is AOXHSOONNNTSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO3/c1-5-8-25(6-2)36-26-14-11-22(12-15-26)31-29-17-13-24(32(33)34)20-23(29)9-7-10-30(31)28-18-16-27(35-4)19-21(28)3/h11-20,25H,5-10H2,1-4H3,(H2,33,34).

What are the key properties of 5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide?

5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide has a molecular weight of 483.65 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide is sourced from PubChem (CID 130357529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).