(7R,8S)-8-(4-aminophenoxy)-7-(4-fluorophenyl)-8-naphthalen-1-yloctan-2-one

C30H30FNO2 — CID 89016857

IUPAC(7R,8S)-8-(4-aminophenoxy)-7-(4-fluorophenyl)-8-naphthalen-1-yloctan-2-one
SMILESCC(=O)CCCC[C@H](c1ccc(F)cc1)[C@H](Oc1ccc(N)cc1)c1cccc2ccccc12
InChIInChI=1S/C30H30FNO2/c1-21(33)7-2-4-11-28(23-13-15-24(31)16-14-23)30(34-26-19-17-25(32)18-20-26)29-12-6-9-22-8-3-5-10-27(22)29/h3,5-6,8-10,12-20,28,30H,2,4,7,11,32H2,1H3/t28-,30+/m1/s1
InChIKeyOGRNIJZOLVRHMS-DGPALRBDSA-N
MW455.57 g/mol
LogP7.61
Rot. Bonds10

About (7R,8S)-8-(4-aminophenoxy)-7-(4-fluorophenyl)-8-naphthalen-1-yloctan-2-one

(7R,8S)-8-(4-aminophenoxy)-7-(4-fluorophenyl)-8-naphthalen-1-yloctan-2-one (PubChem CID 89016857) has the molecular formula C30H30FNO2 and a molecular weight of 455.57 g/mol. Its IUPAC name is (7R,8S)-8-(4-aminophenoxy)-7-(4-fluorophenyl)-8-naphthalen-1-yloctan-2-one.

Molecular Properties

Compound Name(7R,8S)-8-(4-aminophenoxy)-7-(4-fluorophenyl)-8-naphthalen-1-yloctan-2-one
PubChem CID89016857
Molecular FormulaC30H30FNO2
Molecular Weight455.57 g/mol
Exact Mass455.23
IUPAC Name(7R,8S)-8-(4-aminophenoxy)-7-(4-fluorophenyl)-8-naphthalen-1-yloctan-2-one
SMILESCC(=O)CCCC[C@H](c1ccc(F)cc1)[C@H](Oc1ccc(N)cc1)c1cccc2ccccc12
InChIInChI=1S/C30H30FNO2/c1-21(33)7-2-4-11-28(23-13-15-24(31)16-14-23)30(34-26-19-17-25(32)18-20-26)29-12-6-9-22-8-3-5-10-27(22)29/h3,5-6,8-10,12-20,28,30H,2,4,7,11,32H2,1H3/t28-,30+/m1/s1
InChIKeyOGRNIJZOLVRHMS-DGPALRBDSA-N
XLogP7.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R,8S)-8-(4-aminophenoxy)-7-(4-fluorophenyl)-8-naphthalen-1-yloctan-2-one?
The IUPAC name of (7R,8S)-8-(4-aminophenoxy)-7-(4-fluorophenyl)-8-naphthalen-1-yloctan-2-one (CID 89016857) is (7R,8S)-8-(4-aminophenoxy)-7-(4-fluorophenyl)-8-naphthalen-1-yloctan-2-one.
What is the SMILES notation for (7R,8S)-8-(4-aminophenoxy)-7-(4-fluorophenyl)-8-naphthalen-1-yloctan-2-one?
The canonical SMILES for (7R,8S)-8-(4-aminophenoxy)-7-(4-fluorophenyl)-8-naphthalen-1-yloctan-2-one is CC(=O)CCCC[C@H](c1ccc(F)cc1)[C@H](Oc1ccc(N)cc1)c1cccc2ccccc12.
What is the InChIKey of (7R,8S)-8-(4-aminophenoxy)-7-(4-fluorophenyl)-8-naphthalen-1-yloctan-2-one?
The InChIKey is OGRNIJZOLVRHMS-DGPALRBDSA-N. The full InChI is InChI=1S/C30H30FNO2/c1-21(33)7-2-4-11-28(23-13-15-24(31)16-14-23)30(34-26-19-17-25(32)18-20-26)29-12-6-9-22-8-3-5-10-27(22)29/h3,5-6,8-10,12-20,28,30H,2,4,7,11,32H2,1H3/t28-,30+/m1/s1.
What are the key properties of (7R,8S)-8-(4-aminophenoxy)-7-(4-fluorophenyl)-8-naphthalen-1-yloctan-2-one?
(7R,8S)-8-(4-aminophenoxy)-7-(4-fluorophenyl)-8-naphthalen-1-yloctan-2-one has a molecular weight of 455.57 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-8-(4-aminophenoxy)-7-(4-fluorophenyl)-8-naphthalen-1-yloctan-2-one is sourced from PubChem (CID 89016857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).