8-(3,4,5-trimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one

C25H24N2O4 — CID 2886305

IUPAC8-(3,4,5-trimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
SMILESCOc1cc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc(OC)c1OC
InChIInChI=1S/C25H24N2O4/c1-29-20-12-14(13-21(30-2)25(20)31-3)24-23-16(6-4-8-19(23)28)22-15-7-5-11-26-17(15)9-10-18(22)27-24/h5,7,9-13,24,27H,4,6,8H2,1-3H3
InChIKeyGASKQNWQRLWRHG-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.93
Rot. Bonds4

About 8-(3,4,5-trimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one

8-(3,4,5-trimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one (PubChem CID 2886305) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 8-(3,4,5-trimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one.

Molecular Properties

Compound Name8-(3,4,5-trimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
PubChem CID2886305
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name8-(3,4,5-trimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
SMILESCOc1cc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc(OC)c1OC
InChIInChI=1S/C25H24N2O4/c1-29-20-12-14(13-21(30-2)25(20)31-3)24-23-16(6-4-8-19(23)28)22-15-7-5-11-26-17(15)9-10-18(22)27-24/h5,7,9-13,24,27H,4,6,8H2,1-3H3
InChIKeyGASKQNWQRLWRHG-UHFFFAOYSA-N
XLogP4.93
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4,5-trimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The IUPAC name of 8-(3,4,5-trimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one (CID 2886305) is 8-(3,4,5-trimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one.
What is the SMILES notation for 8-(3,4,5-trimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The canonical SMILES for 8-(3,4,5-trimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one is COc1cc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc(OC)c1OC.
What is the InChIKey of 8-(3,4,5-trimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The InChIKey is GASKQNWQRLWRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-29-20-12-14(13-21(30-2)25(20)31-3)24-23-16(6-4-8-19(23)28)22-15-7-5-11-26-17(15)9-10-18(22)27-24/h5,7,9-13,24,27H,4,6,8H2,1-3H3.
What are the key properties of 8-(3,4,5-trimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
8-(3,4,5-trimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one has a molecular weight of 416.48 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4,5-trimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one is sourced from PubChem (CID 2886305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).