6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-hexan-3-yloxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane

C35H44FNO3 — CID 145352152

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-hexan-3-yloxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane
SMILESCCCC(CC)Oc1ccc(C2=C(c3ccc4c(c3)OCCO4)CCCc3cc(N)ccc32)cc1.CCCCF
InChIInChI=1S/C31H35NO3.C4H9F/c1-3-6-25(4-2)35-26-13-9-21(10-14-26)31-27(8-5-7-22-19-24(32)12-15-28(22)31)23-11-16-29-30(20-23)34-18-17-33-29;1-2-3-4-5/h9-16,19-20,25H,3-8,17-18,32H2,1-2H3;2-4H2,1H3
InChIKeyCGKQFTWGEYFVLV-UHFFFAOYSA-N
MW545.74 g/mol
LogP9.05
Rot. Bonds9

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-hexan-3-yloxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-hexan-3-yloxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane (PubChem CID 145352152) has the molecular formula C35H44FNO3 and a molecular weight of 545.74 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-hexan-3-yloxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-hexan-3-yloxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane
PubChem CID145352152
Molecular FormulaC35H44FNO3
Molecular Weight545.74 g/mol
Exact Mass545.33
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-hexan-3-yloxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane
SMILESCCCC(CC)Oc1ccc(C2=C(c3ccc4c(c3)OCCO4)CCCc3cc(N)ccc32)cc1.CCCCF
InChIInChI=1S/C31H35NO3.C4H9F/c1-3-6-25(4-2)35-26-13-9-21(10-14-26)31-27(8-5-7-22-19-24(32)12-15-28(22)31)23-11-16-29-30(20-23)34-18-17-33-29;1-2-3-4-5/h9-16,19-20,25H,3-8,17-18,32H2,1-2H3;2-4H2,1H3
InChIKeyCGKQFTWGEYFVLV-UHFFFAOYSA-N
XLogP9.05
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.74
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-hexan-3-yloxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-hexan-3-yloxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane (CID 145352152) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-hexan-3-yloxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-hexan-3-yloxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-hexan-3-yloxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane is CCCC(CC)Oc1ccc(C2=C(c3ccc4c(c3)OCCO4)CCCc3cc(N)ccc32)cc1.CCCCF.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-hexan-3-yloxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane?
The InChIKey is CGKQFTWGEYFVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO3.C4H9F/c1-3-6-25(4-2)35-26-13-9-21(10-14-26)31-27(8-5-7-22-19-24(32)12-15-28(22)31)23-11-16-29-30(20-23)34-18-17-33-29;1-2-3-4-5/h9-16,19-20,25H,3-8,17-18,32H2,1-2H3;2-4H2,1H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-hexan-3-yloxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-hexan-3-yloxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane has a molecular weight of 545.74 g/mol, XLogP of 9.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-hexan-3-yloxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane is sourced from PubChem (CID 145352152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).