(2-aminophenyl)-phenylmethanone;indene-1,3-dione;10-phenylindeno[1,2-b]quinolin-11-one

C44H30N2O4 — CID 159631481

IUPAC(2-aminophenyl)-phenylmethanone;indene-1,3-dione;10-phenylindeno[1,2-b]quinolin-11-one
SMILESNc1ccccc1C(=O)c1ccccc1.O=C1CC(=O)c2ccccc21.O=C1c2ccccc2-c2nc3ccccc3c(-c3ccccc3)c21
InChIInChI=1S/C22H13NO.C13H11NO.C9H6O2/c24-22-16-11-5-4-10-15(16)21-20(22)19(14-8-2-1-3-9-14)17-12-6-7-13-18(17)23-21;14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10;10-8-5-9(11)7-4-2-1-3-6(7)8/h1-13H;1-9H,14H2;1-4H,5H2
InChIKeyMPEKRHSJNHQQDS-UHFFFAOYSA-N
MW650.73 g/mol
LogP9.07
Rot. Bonds3

About (2-aminophenyl)-phenylmethanone;indene-1,3-dione;10-phenylindeno[1,2-b]quinolin-11-one

(2-aminophenyl)-phenylmethanone;indene-1,3-dione;10-phenylindeno[1,2-b]quinolin-11-one (PubChem CID 159631481) has the molecular formula C44H30N2O4 and a molecular weight of 650.73 g/mol. Its IUPAC name is (2-aminophenyl)-phenylmethanone;indene-1,3-dione;10-phenylindeno[1,2-b]quinolin-11-one.

Molecular Properties

Compound Name(2-aminophenyl)-phenylmethanone;indene-1,3-dione;10-phenylindeno[1,2-b]quinolin-11-one
PubChem CID159631481
Molecular FormulaC44H30N2O4
Molecular Weight650.73 g/mol
Exact Mass650.22
IUPAC Name(2-aminophenyl)-phenylmethanone;indene-1,3-dione;10-phenylindeno[1,2-b]quinolin-11-one
SMILESNc1ccccc1C(=O)c1ccccc1.O=C1CC(=O)c2ccccc21.O=C1c2ccccc2-c2nc3ccccc3c(-c3ccccc3)c21
InChIInChI=1S/C22H13NO.C13H11NO.C9H6O2/c24-22-16-11-5-4-10-15(16)21-20(22)19(14-8-2-1-3-9-14)17-12-6-7-13-18(17)23-21;14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10;10-8-5-9(11)7-4-2-1-3-6(7)8/h1-13H;1-9H,14H2;1-4H,5H2
InChIKeyMPEKRHSJNHQQDS-UHFFFAOYSA-N
XLogP9.07
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

10-(4-bromophenyl)indeno[1,2-b]quinolin-11-one
CID 153437761
(2-aminophenyl)-phenylmethanone
CID 158207972
(2-aminophenyl)-phenylmethanone;diphenylmethanone
CID 90112643
5-phenylindeno[1,2-c]isoquinolin-11-one
CID 154625535
2-(2-aminophenyl)quinoline-4-carboxylic acid
CID 131879149
10-chloro-8-hydroxyindeno[1,2-b]quinolin-11-one
CID 19081815
3-acetyl-2-methyl-4-phenylindeno[1,2-b]pyridin-5-one
CID 949215
(4-amino-2,3-diphenylphenyl)-phenylmethanone
CID 70223924
(3-hydroxy-2-phenylquinolin-4-yl)-phenylmethanone
CID 132540835
3,4-diphenylquinoline-2-carbohydrazide
CID 69340657
3-amino-9-oxo-1-phenylindeno[2,1-c]pyridine-4-carboxylic acid
CID 11631073
phenyl-[2-(2-phenylbenzoyl)phenyl]methanone
CID 141429590

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-phenylmethanone;indene-1,3-dione;10-phenylindeno[1,2-b]quinolin-11-one?
The IUPAC name of (2-aminophenyl)-phenylmethanone;indene-1,3-dione;10-phenylindeno[1,2-b]quinolin-11-one (CID 159631481) is (2-aminophenyl)-phenylmethanone;indene-1,3-dione;10-phenylindeno[1,2-b]quinolin-11-one.
What is the SMILES notation for (2-aminophenyl)-phenylmethanone;indene-1,3-dione;10-phenylindeno[1,2-b]quinolin-11-one?
The canonical SMILES for (2-aminophenyl)-phenylmethanone;indene-1,3-dione;10-phenylindeno[1,2-b]quinolin-11-one is Nc1ccccc1C(=O)c1ccccc1.O=C1CC(=O)c2ccccc21.O=C1c2ccccc2-c2nc3ccccc3c(-c3ccccc3)c21.
What is the InChIKey of (2-aminophenyl)-phenylmethanone;indene-1,3-dione;10-phenylindeno[1,2-b]quinolin-11-one?
The InChIKey is MPEKRHSJNHQQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO.C13H11NO.C9H6O2/c24-22-16-11-5-4-10-15(16)21-20(22)19(14-8-2-1-3-9-14)17-12-6-7-13-18(17)23-21;14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10;10-8-5-9(11)7-4-2-1-3-6(7)8/h1-13H;1-9H,14H2;1-4H,5H2.
What are the key properties of (2-aminophenyl)-phenylmethanone;indene-1,3-dione;10-phenylindeno[1,2-b]quinolin-11-one?
(2-aminophenyl)-phenylmethanone;indene-1,3-dione;10-phenylindeno[1,2-b]quinolin-11-one has a molecular weight of 650.73 g/mol, XLogP of 9.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-phenylmethanone;indene-1,3-dione;10-phenylindeno[1,2-b]quinolin-11-one is sourced from PubChem (CID 159631481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).