6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione

C25H17NO4 — CID 118710593

IUPAC6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione
SMILESCOc1ccc(Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H17NO4/c1-30-16-12-10-15(11-13-16)14-26-22-21(17-6-2-5-9-20(17)25(26)29)23(27)18-7-3-4-8-19(18)24(22)28/h2-13H,14H2,1H3
InChIKeyAWLHMENSACVHFE-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.83
Rot. Bonds3

About 6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione

6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione (PubChem CID 118710593) has the molecular formula C25H17NO4 and a molecular weight of 395.41 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione
PubChem CID118710593
Molecular FormulaC25H17NO4
Molecular Weight395.41 g/mol
Exact Mass395.12
IUPAC Name6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione
SMILESCOc1ccc(Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H17NO4/c1-30-16-12-10-15(11-13-16)14-26-22-21(17-6-2-5-9-20(17)25(26)29)23(27)18-7-3-4-8-19(18)24(22)28/h2-13H,14H2,1H3
InChIKeyAWLHMENSACVHFE-UHFFFAOYSA-N
XLogP3.83
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

6-[(3-methoxyphenyl)methyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 2826365
6-benzyl-8,9-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
CID 138585209
5-benzyl-8-methoxybenzo[b]carbazole-6,11-dione
CID 12049959
6-[2-hydroxy-3-(4-methoxyphenoxy)propyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 127253469
4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one
CID 44574597
10-[(4-methoxyphenyl)methyl]pyrido[2,3-b][1,8]naphthyridin-5-one
CID 132515576
3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365408
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one
CID 46083232
6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane
CID 91061389
3-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879749
6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 127252797

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione (CID 118710593) is 6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione is COc1ccc(Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione?
The InChIKey is AWLHMENSACVHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO4/c1-30-16-12-10-15(11-13-16)14-26-22-21(17-6-2-5-9-20(17)25(26)29)23(27)18-7-3-4-8-19(18)24(22)28/h2-13H,14H2,1H3.
What are the key properties of 6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione?
6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione has a molecular weight of 395.41 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione is sourced from PubChem (CID 118710593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).