3-bromo-4-ethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide

C24H18BrNO4 — CID 3559265

IUPAC3-bromo-4-ethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1Br
InChIInChI=1S/C24H18BrNO4/c1-2-29-22-12-9-17(14-20(22)25)23(27)26-18-10-7-15(8-11-18)19-13-16-5-3-4-6-21(16)30-24(19)28/h3-14H,2H2,1H3,(H,26,27)
InChIKeyZDLQGDCKQZDLLT-UHFFFAOYSA-N
MW464.32 g/mol
LogP5.87
Rot. Bonds5

About 3-bromo-4-ethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide

3-bromo-4-ethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide (PubChem CID 3559265) has the molecular formula C24H18BrNO4 and a molecular weight of 464.32 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
PubChem CID3559265
Molecular FormulaC24H18BrNO4
Molecular Weight464.32 g/mol
Exact Mass463.04
IUPAC Name3-bromo-4-ethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1Br
InChIInChI=1S/C24H18BrNO4/c1-2-29-22-12-9-17(14-20(22)25)23(27)26-18-10-7-15(8-11-18)19-13-16-5-3-4-6-21(16)30-24(19)28/h3-14H,2H2,1H3,(H,26,27)
InChIKeyZDLQGDCKQZDLLT-UHFFFAOYSA-N
XLogP5.87
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.32
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide (CID 3559265) is 3-bromo-4-ethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide is CCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide?
The InChIKey is ZDLQGDCKQZDLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO4/c1-2-29-22-12-9-17(14-20(22)25)23(27)26-18-10-7-15(8-11-18)19-13-16-5-3-4-6-21(16)30-24(19)28/h3-14H,2H2,1H3,(H,26,27).
What are the key properties of 3-bromo-4-ethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide?
3-bromo-4-ethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide has a molecular weight of 464.32 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide is sourced from PubChem (CID 3559265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).