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

C22H18N2O3 — CID 4204273

IUPAC12-(3,4-dihydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESO=C1CCCC2=C1C(c1ccc(O)c(O)c1)c1c(ccc3ncccc13)N2
InChIInChI=1S/C22H18N2O3/c25-17-9-6-12(11-19(17)27)20-21-13-3-2-10-23-14(13)7-8-16(21)24-15-4-1-5-18(26)22(15)20/h2-3,6-11,20,24-25,27H,1,4-5H2
InChIKeyIWLIWTHFSYYKFK-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.21
Rot. Bonds1

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

12-(3,4-dihydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (PubChem CID 4204273) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 12-(3,4-dihydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.

Molecular Properties

Compound Name12-(3,4-dihydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
PubChem CID4204273
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name12-(3,4-dihydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESO=C1CCCC2=C1C(c1ccc(O)c(O)c1)c1c(ccc3ncccc13)N2
InChIInChI=1S/C22H18N2O3/c25-17-9-6-12(11-19(17)27)20-21-13-3-2-10-23-14(13)7-8-16(21)24-15-4-1-5-18(26)22(15)20/h2-3,6-11,20,24-25,27H,1,4-5H2
InChIKeyIWLIWTHFSYYKFK-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
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 12-(3,4-dihydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The IUPAC name of 12-(3,4-dihydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (CID 4204273) is 12-(3,4-dihydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.
What is the SMILES notation for 12-(3,4-dihydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The canonical SMILES for 12-(3,4-dihydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is O=C1CCCC2=C1C(c1ccc(O)c(O)c1)c1c(ccc3ncccc13)N2.
What is the InChIKey of 12-(3,4-dihydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The InChIKey is IWLIWTHFSYYKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c25-17-9-6-12(11-19(17)27)20-21-13-3-2-10-23-14(13)7-8-16(21)24-15-4-1-5-18(26)22(15)20/h2-3,6-11,20,24-25,27H,1,4-5H2.
What are the key properties of 12-(3,4-dihydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
12-(3,4-dihydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one has a molecular weight of 358.40 g/mol, XLogP of 4.21, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dihydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is sourced from PubChem (CID 4204273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).