7-(4-bromophenyl)-10,11-dihydro-9H-chromeno[4,3-b]quinoline-6,8-dione

C22H14BrNO3 — CID 171342567

IUPAC7-(4-bromophenyl)-10,11-dihydro-9H-chromeno[4,3-b]quinoline-6,8-dione
SMILESO=C1CCCc2nc3c(c(-c4ccc(Br)cc4)c21)c(=O)oc1ccccc13
InChIInChI=1S/C22H14BrNO3/c23-13-10-8-12(9-11-13)18-19-15(5-3-6-16(19)25)24-21-14-4-1-2-7-17(14)27-22(26)20(18)21/h1-2,4,7-11H,3,5-6H2
InChIKeyGIOHEGQXPGIRLM-UHFFFAOYSA-N
MW420.26 g/mol
LogP5.29
Rot. Bonds1

About 7-(4-bromophenyl)-10,11-dihydro-9H-chromeno[4,3-b]quinoline-6,8-dione

7-(4-bromophenyl)-10,11-dihydro-9H-chromeno[4,3-b]quinoline-6,8-dione (PubChem CID 171342567) has the molecular formula C22H14BrNO3 and a molecular weight of 420.26 g/mol. Its IUPAC name is 7-(4-bromophenyl)-10,11-dihydro-9H-chromeno[4,3-b]quinoline-6,8-dione.

Molecular Properties

Compound Name7-(4-bromophenyl)-10,11-dihydro-9H-chromeno[4,3-b]quinoline-6,8-dione
PubChem CID171342567
Molecular FormulaC22H14BrNO3
Molecular Weight420.26 g/mol
Exact Mass419.02
IUPAC Name7-(4-bromophenyl)-10,11-dihydro-9H-chromeno[4,3-b]quinoline-6,8-dione
SMILESO=C1CCCc2nc3c(c(-c4ccc(Br)cc4)c21)c(=O)oc1ccccc13
InChIInChI=1S/C22H14BrNO3/c23-13-10-8-12(9-11-13)18-19-15(5-3-6-16(19)25)24-21-14-4-1-2-7-17(14)27-22(26)20(18)21/h1-2,4,7-11H,3,5-6H2
InChIKeyGIOHEGQXPGIRLM-UHFFFAOYSA-N
XLogP5.29
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.26
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-10,11-dihydro-9H-chromeno[4,3-b]quinoline-6,8-dione?
The IUPAC name of 7-(4-bromophenyl)-10,11-dihydro-9H-chromeno[4,3-b]quinoline-6,8-dione (CID 171342567) is 7-(4-bromophenyl)-10,11-dihydro-9H-chromeno[4,3-b]quinoline-6,8-dione.
What is the SMILES notation for 7-(4-bromophenyl)-10,11-dihydro-9H-chromeno[4,3-b]quinoline-6,8-dione?
The canonical SMILES for 7-(4-bromophenyl)-10,11-dihydro-9H-chromeno[4,3-b]quinoline-6,8-dione is O=C1CCCc2nc3c(c(-c4ccc(Br)cc4)c21)c(=O)oc1ccccc13.
What is the InChIKey of 7-(4-bromophenyl)-10,11-dihydro-9H-chromeno[4,3-b]quinoline-6,8-dione?
The InChIKey is GIOHEGQXPGIRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrNO3/c23-13-10-8-12(9-11-13)18-19-15(5-3-6-16(19)25)24-21-14-4-1-2-7-17(14)27-22(26)20(18)21/h1-2,4,7-11H,3,5-6H2.
What are the key properties of 7-(4-bromophenyl)-10,11-dihydro-9H-chromeno[4,3-b]quinoline-6,8-dione?
7-(4-bromophenyl)-10,11-dihydro-9H-chromeno[4,3-b]quinoline-6,8-dione has a molecular weight of 420.26 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-10,11-dihydro-9H-chromeno[4,3-b]quinoline-6,8-dione is sourced from PubChem (CID 171342567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).