12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one

C24H22N2O2 — CID 91898027

IUPAC12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one
SMILESCCOc1ccc(C2c3c(ccc4ncccc34)N=C3CCCC(=O)C32)cc1
InChIInChI=1S/C24H22N2O2/c1-2-28-16-10-8-15(9-11-16)22-23-17-5-4-14-25-18(17)12-13-20(23)26-19-6-3-7-21(27)24(19)22/h4-5,8-14,22,24H,2-3,6-7H2,1H3
InChIKeyXYTRLGRKPXOCIJ-UHFFFAOYSA-N
MW370.45 g/mol
LogP5.22
Rot. Bonds3

About 12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one

12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one (PubChem CID 91898027) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one.

Molecular Properties

Compound Name12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one
PubChem CID91898027
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one
SMILESCCOc1ccc(C2c3c(ccc4ncccc34)N=C3CCCC(=O)C32)cc1
InChIInChI=1S/C24H22N2O2/c1-2-28-16-10-8-15(9-11-16)22-23-17-5-4-14-25-18(17)12-13-20(23)26-19-6-3-7-21(27)24(19)22/h4-5,8-14,22,24H,2-3,6-7H2,1H3
InChIKeyXYTRLGRKPXOCIJ-UHFFFAOYSA-N
XLogP5.22
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one?
The IUPAC name of 12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one (CID 91898027) is 12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one.
What is the SMILES notation for 12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one?
The canonical SMILES for 12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one is CCOc1ccc(C2c3c(ccc4ncccc34)N=C3CCCC(=O)C32)cc1.
What is the InChIKey of 12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one?
The InChIKey is XYTRLGRKPXOCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-2-28-16-10-8-15(9-11-16)22-23-17-5-4-14-25-18(17)12-13-20(23)26-19-6-3-7-21(27)24(19)22/h4-5,8-14,22,24H,2-3,6-7H2,1H3.
What are the key properties of 12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one?
12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one has a molecular weight of 370.45 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one is sourced from PubChem (CID 91898027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).