[4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate

C33H38N2O4 — CID 4008965

IUPAC[4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C33H38N2O4/c1-5-6-7-8-9-12-29(37)39-27-16-13-21(18-28(27)38-4)32-31-23(19-33(2,3)20-26(31)36)30-22-11-10-17-34-24(22)14-15-25(30)35-32/h10-11,13-18,32,35H,5-9,12,19-20H2,1-4H3
InChIKeyMACGOPXWFGMRRX-UHFFFAOYSA-N
MW526.68 g/mol
LogP7.82
Rot. Bonds9

About [4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate

[4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate (PubChem CID 4008965) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is [4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate.

Molecular Properties

Compound Name[4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate
PubChem CID4008965
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Name[4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C33H38N2O4/c1-5-6-7-8-9-12-29(37)39-27-16-13-21(18-28(27)38-4)32-31-23(19-33(2,3)20-26(31)36)30-22-11-10-17-34-24(22)14-15-25(30)35-32/h10-11,13-18,32,35H,5-9,12,19-20H2,1-4H3
InChIKeyMACGOPXWFGMRRX-UHFFFAOYSA-N
XLogP7.82
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate with MolForge

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Related Compounds

8-(2-methoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
CID 2932083
(8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
CID 1142161
[5-[(5R)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-methoxyphenyl] acetate
CID 1079452
[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate
CID 2945423
[4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate
CID 40573434
2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate
CID 2893237
[4-(9,9-dimethyl-11-oxo-7,7a,8,10-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] acetate
CID 3633430
[2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate
CID 94479075
(8R)-8-(4-hydroxy-3-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 1076286
(12S)-12-(3,4-dimethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1265819
[4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-methoxyphenyl] naphthalene-1-sulfonate
CID 7083783
(8R)-8-(3-ethoxy-4-hydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 2052566

Frequently Asked Questions

What is the IUPAC name of [4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate?
The IUPAC name of [4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate (CID 4008965) is [4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate.
What is the SMILES notation for [4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate?
The canonical SMILES for [4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate is CCCCCCCC(=O)Oc1ccc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of [4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate?
The InChIKey is MACGOPXWFGMRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-5-6-7-8-9-12-29(37)39-27-16-13-21(18-28(27)38-4)32-31-23(19-33(2,3)20-26(31)36)30-22-11-10-17-34-24(22)14-15-25(30)35-32/h10-11,13-18,32,35H,5-9,12,19-20H2,1-4H3.
What are the key properties of [4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate?
[4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate has a molecular weight of 526.68 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate is sourced from PubChem (CID 4008965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).