6-(4-ethoxyphenyl)benzo[d][2]benzazepine-5,7-dione

C22H17NO3 — CID 845690

IUPAC6-(4-ethoxyphenyl)benzo[d][2]benzazepine-5,7-dione
SMILESCCOc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1
InChIInChI=1S/C22H17NO3/c1-2-26-16-13-11-15(12-14-16)23-21(24)19-9-5-3-7-17(19)18-8-4-6-10-20(18)22(23)25/h3-14H,2H2,1H3
InChIKeyQFPVPSVXDPDUOR-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.90
Rot. Bonds3

About 6-(4-ethoxyphenyl)benzo[d][2]benzazepine-5,7-dione

6-(4-ethoxyphenyl)benzo[d][2]benzazepine-5,7-dione (PubChem CID 845690) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)benzo[d][2]benzazepine-5,7-dione.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)benzo[d][2]benzazepine-5,7-dione
PubChem CID845690
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name6-(4-ethoxyphenyl)benzo[d][2]benzazepine-5,7-dione
SMILESCCOc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1
InChIInChI=1S/C22H17NO3/c1-2-26-16-13-11-15(12-14-16)23-21(24)19-9-5-3-7-17(19)18-8-4-6-10-20(18)22(23)25/h3-14H,2H2,1H3
InChIKeyQFPVPSVXDPDUOR-UHFFFAOYSA-N
XLogP3.90
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)benzo[d][2]benzazepine-5,7-dione?
The IUPAC name of 6-(4-ethoxyphenyl)benzo[d][2]benzazepine-5,7-dione (CID 845690) is 6-(4-ethoxyphenyl)benzo[d][2]benzazepine-5,7-dione.
What is the SMILES notation for 6-(4-ethoxyphenyl)benzo[d][2]benzazepine-5,7-dione?
The canonical SMILES for 6-(4-ethoxyphenyl)benzo[d][2]benzazepine-5,7-dione is CCOc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)benzo[d][2]benzazepine-5,7-dione?
The InChIKey is QFPVPSVXDPDUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c1-2-26-16-13-11-15(12-14-16)23-21(24)19-9-5-3-7-17(19)18-8-4-6-10-20(18)22(23)25/h3-14H,2H2,1H3.
What are the key properties of 6-(4-ethoxyphenyl)benzo[d][2]benzazepine-5,7-dione?
6-(4-ethoxyphenyl)benzo[d][2]benzazepine-5,7-dione has a molecular weight of 343.38 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)benzo[d][2]benzazepine-5,7-dione is sourced from PubChem (CID 845690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).