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

C22H18N2O3 — CID 2886781

IUPAC8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
SMILESO=C1CCCC2=C1C(c1ccc(O)c(O)c1)Nc1ccc3ncccc3c12
InChIInChI=1S/C22H18N2O3/c25-17-9-6-12(11-19(17)27)22-21-14(3-1-5-18(21)26)20-13-4-2-10-23-15(13)7-8-16(20)24-22/h2,4,6-11,22,24-25,27H,1,3,5H2
InChIKeyLYTYFIQJQSOBMZ-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.32
Rot. Bonds1

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

8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one (PubChem CID 2886781) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one.

Molecular Properties

Compound Name8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
PubChem CID2886781
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
SMILESO=C1CCCC2=C1C(c1ccc(O)c(O)c1)Nc1ccc3ncccc3c12
InChIInChI=1S/C22H18N2O3/c25-17-9-6-12(11-19(17)27)22-21-14(3-1-5-18(21)26)20-13-4-2-10-23-15(13)7-8-16(20)24-22/h2,4,6-11,22,24-25,27H,1,3,5H2
InChIKeyLYTYFIQJQSOBMZ-UHFFFAOYSA-N
XLogP4.32
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The IUPAC name of 8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one (CID 2886781) is 8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one.
What is the SMILES notation for 8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The canonical SMILES for 8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one is O=C1CCCC2=C1C(c1ccc(O)c(O)c1)Nc1ccc3ncccc3c12.
What is the InChIKey of 8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The InChIKey is LYTYFIQJQSOBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c25-17-9-6-12(11-19(17)27)22-21-14(3-1-5-18(21)26)20-13-4-2-10-23-15(13)7-8-16(20)24-22/h2,4,6-11,22,24-25,27H,1,3,5H2.
What are the key properties of 8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one has a molecular weight of 358.40 g/mol, XLogP of 4.32, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one is sourced from PubChem (CID 2886781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).