6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione

C19H19NO3 — CID 58822025

IUPAC6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione
SMILESCCCOCCn1c(=O)c2ccccc2c2ccccc2c1=O
InChIInChI=1S/C19H19NO3/c1-2-12-23-13-11-20-18(21)16-9-5-3-7-14(16)15-8-4-6-10-17(15)19(20)22/h3-10H,2,11-13H2,1H3
InChIKeyRINXDTNGQBAWNY-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.94
Rot. Bonds5

About 6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione

6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione (PubChem CID 58822025) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione.

Molecular Properties

Compound Name6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione
PubChem CID58822025
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione
SMILESCCCOCCn1c(=O)c2ccccc2c2ccccc2c1=O
InChIInChI=1S/C19H19NO3/c1-2-12-23-13-11-20-18(21)16-9-5-3-7-14(16)15-8-4-6-10-17(15)19(20)22/h3-10H,2,11-13H2,1H3
InChIKeyRINXDTNGQBAWNY-UHFFFAOYSA-N
XLogP2.94
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione?
The IUPAC name of 6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione (CID 58822025) is 6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione.
What is the SMILES notation for 6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione?
The canonical SMILES for 6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione is CCCOCCn1c(=O)c2ccccc2c2ccccc2c1=O.
What is the InChIKey of 6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione?
The InChIKey is RINXDTNGQBAWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-2-12-23-13-11-20-18(21)16-9-5-3-7-14(16)15-8-4-6-10-17(15)19(20)22/h3-10H,2,11-13H2,1H3.
What are the key properties of 6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione?
6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione has a molecular weight of 309.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione is sourced from PubChem (CID 58822025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).