(5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one

C30H32N2O2 — CID 143958104

IUPAC(5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one
SMILESO=C1/C=C(/Oc2cccc(-c3ccc(C4CCCCNCC4)nc3)c2)c2ccccc2CCC1
InChIInChI=1S/C30H32N2O2/c33-26-11-5-9-22-7-1-2-13-28(22)30(20-26)34-27-12-6-10-24(19-27)25-14-15-29(32-21-25)23-8-3-4-17-31-18-16-23/h1-2,6-7,10,12-15,19-21,23,31H,3-5,8-9,11,16-18H2/b30-20+
InChIKeyCHGMMJLSDOUMFF-TWKHWXDSSA-N
MW452.60 g/mol
LogP6.32
Rot. Bonds4

About (5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one

(5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one (PubChem CID 143958104) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one.

Molecular Properties

Compound Name(5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one
PubChem CID143958104
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Name(5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one
SMILESO=C1/C=C(/Oc2cccc(-c3ccc(C4CCCCNCC4)nc3)c2)c2ccccc2CCC1
InChIInChI=1S/C30H32N2O2/c33-26-11-5-9-22-7-1-2-13-28(22)30(20-26)34-27-12-6-10-24(19-27)25-14-15-29(32-21-25)23-8-3-4-17-31-18-16-23/h1-2,6-7,10,12-15,19-21,23,31H,3-5,8-9,11,16-18H2/b30-20+
InChIKeyCHGMMJLSDOUMFF-TWKHWXDSSA-N
XLogP6.32
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one?
The IUPAC name of (5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one (CID 143958104) is (5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one.
What is the SMILES notation for (5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one?
The canonical SMILES for (5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one is O=C1/C=C(/Oc2cccc(-c3ccc(C4CCCCNCC4)nc3)c2)c2ccccc2CCC1.
What is the InChIKey of (5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one?
The InChIKey is CHGMMJLSDOUMFF-TWKHWXDSSA-N. The full InChI is InChI=1S/C30H32N2O2/c33-26-11-5-9-22-7-1-2-13-28(22)30(20-26)34-27-12-6-10-24(19-27)25-14-15-29(32-21-25)23-8-3-4-17-31-18-16-23/h1-2,6-7,10,12-15,19-21,23,31H,3-5,8-9,11,16-18H2/b30-20+.
What are the key properties of (5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one?
(5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one has a molecular weight of 452.60 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one is sourced from PubChem (CID 143958104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).