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

C27H26N2O4 — CID 3633430

IUPAC[4-(9,9-dimethyl-11-oxo-7,7a,8,10-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(C2=C3C(=O)CC(C)(C)CC3Nc3ccc4ncccc4c32)ccc1OC(C)=O
InChIInChI=1S/C27H26N2O4/c1-15(30)33-22-10-7-16(12-23(22)32-4)24-25-17-6-5-11-28-18(17)8-9-19(25)29-20-13-27(2,3)14-21(31)26(20)24/h5-12,20,29H,13-14H2,1-4H3
InChIKeyZYXMJPUTWGUMEF-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.15
Rot. Bonds3

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

[4-(9,9-dimethyl-11-oxo-7,7a,8,10-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] acetate (PubChem CID 3633430) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is [4-(9,9-dimethyl-11-oxo-7,7a,8,10-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(9,9-dimethyl-11-oxo-7,7a,8,10-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] acetate
PubChem CID3633430
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name[4-(9,9-dimethyl-11-oxo-7,7a,8,10-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(C2=C3C(=O)CC(C)(C)CC3Nc3ccc4ncccc4c32)ccc1OC(C)=O
InChIInChI=1S/C27H26N2O4/c1-15(30)33-22-10-7-16(12-23(22)32-4)24-25-17-6-5-11-28-18(17)8-9-19(25)29-20-13-27(2,3)14-21(31)26(20)24/h5-12,20,29H,13-14H2,1-4H3
InChIKeyZYXMJPUTWGUMEF-UHFFFAOYSA-N
XLogP5.15
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(9,9-dimethyl-11-oxo-7,7a,8,10-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] acetate?
The IUPAC name of [4-(9,9-dimethyl-11-oxo-7,7a,8,10-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] acetate (CID 3633430) is [4-(9,9-dimethyl-11-oxo-7,7a,8,10-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-(9,9-dimethyl-11-oxo-7,7a,8,10-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] acetate?
The canonical SMILES for [4-(9,9-dimethyl-11-oxo-7,7a,8,10-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] acetate is COc1cc(C2=C3C(=O)CC(C)(C)CC3Nc3ccc4ncccc4c32)ccc1OC(C)=O.
What is the InChIKey of [4-(9,9-dimethyl-11-oxo-7,7a,8,10-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] acetate?
The InChIKey is ZYXMJPUTWGUMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-15(30)33-22-10-7-16(12-23(22)32-4)24-25-17-6-5-11-28-18(17)8-9-19(25)29-20-13-27(2,3)14-21(31)26(20)24/h5-12,20,29H,13-14H2,1-4H3.
What are the key properties of [4-(9,9-dimethyl-11-oxo-7,7a,8,10-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] acetate?
[4-(9,9-dimethyl-11-oxo-7,7a,8,10-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] acetate has a molecular weight of 442.52 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9,9-dimethyl-11-oxo-7,7a,8,10-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] acetate is sourced from PubChem (CID 3633430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).