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

C32H37NO3 — CID 130357529

IUPAC5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide
SMILESCCCC(CC)Oc1ccc(C2=C(c3ccc(OC)cc3C)CCCc3cc(C(N)=O)ccc32)cc1
InChIInChI=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)
InChIKeyAOXHSOONNNTSAS-UHFFFAOYSA-N
MW483.65 g/mol
LogP7.36
Rot. Bonds9

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 Name5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide
PubChem CID130357529
Molecular FormulaC32H37NO3
Molecular Weight483.65 g/mol
Exact Mass483.28
IUPAC Name5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide
SMILESCCCC(CC)Oc1ccc(C2=C(c3ccc(OC)cc3C)CCCc3cc(C(N)=O)ccc32)cc1
InChIInChI=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)
InChIKeyAOXHSOONNNTSAS-UHFFFAOYSA-N
XLogP7.36
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).