5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one

C24H21NO2 — CID 90797617

IUPAC5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one
SMILESNc1cccc(-c2cccc(OC3=CC(=O)CCCc4ccccc43)c2)c1
InChIInChI=1S/C24H21NO2/c25-20-10-3-8-18(14-20)19-9-5-12-22(15-19)27-24-16-21(26)11-4-7-17-6-1-2-13-23(17)24/h1-3,5-6,8-10,12-16H,4,7,11,25H2
InChIKeyJFLDXCCBCOOITF-UHFFFAOYSA-N
MW355.44 g/mol
LogP5.26
Rot. Bonds3

About 5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one

5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one (PubChem CID 90797617) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one.

Molecular Properties

Compound Name5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one
PubChem CID90797617
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Name5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one
SMILESNc1cccc(-c2cccc(OC3=CC(=O)CCCc4ccccc43)c2)c1
InChIInChI=1S/C24H21NO2/c25-20-10-3-8-18(14-20)19-9-5-12-22(15-19)27-24-16-21(26)11-4-7-17-6-1-2-13-23(17)24/h1-3,5-6,8-10,12-16H,4,7,11,25H2
InChIKeyJFLDXCCBCOOITF-UHFFFAOYSA-N
XLogP5.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one
CID 90752879
(5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one
CID 143958104
3-chloro-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one
CID 91239869
3-(3-aminophenyl)cyclohex-2-en-1-one
CID 82647397
3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one
CID 90688171
5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one
CID 91010644
3-[4-[3-(3-aminophenoxy)phenyl]phenoxy]aniline
CID 18381163
2-(2-ethyl-2,3-dihydropyridin-5-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one
CID 90745796
4-[4-(4-fluorophenyl)phenoxy]-1H-naphthalen-2-one
CID 143958162
3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline
CID 139501279
3-[2-[2-(3-aminophenyl)phenyl]phenyl]aniline
CID 18003218
2-[3-[3-(2-aminophenyl)phenoxy]phenyl]aniline
CID 66972301

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one?
The IUPAC name of 5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one (CID 90797617) is 5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one.
What is the SMILES notation for 5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one?
The canonical SMILES for 5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one is Nc1cccc(-c2cccc(OC3=CC(=O)CCCc4ccccc43)c2)c1.
What is the InChIKey of 5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one?
The InChIKey is JFLDXCCBCOOITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2/c25-20-10-3-8-18(14-20)19-9-5-12-22(15-19)27-24-16-21(26)11-4-7-17-6-1-2-13-23(17)24/h1-3,5-6,8-10,12-16H,4,7,11,25H2.
What are the key properties of 5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one?
5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one has a molecular weight of 355.44 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one is sourced from PubChem (CID 90797617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).