5-bromo-N-[3-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide

C20H12BrNO4 — CID 1142582

IUPAC5-bromo-N-[3-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(Br)o1
InChIInChI=1S/C20H12BrNO4/c21-18-9-8-17(25-18)19(23)22-14-6-3-5-12(10-14)15-11-13-4-1-2-7-16(13)26-20(15)24/h1-11H,(H,22,23)
InChIKeyLLNZVRCHUHIFMZ-UHFFFAOYSA-N
MW410.22 g/mol
LogP5.07
Rot. Bonds3

About 5-bromo-N-[3-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide

5-bromo-N-[3-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide (PubChem CID 1142582) has the molecular formula C20H12BrNO4 and a molecular weight of 410.22 g/mol. Its IUPAC name is 5-bromo-N-[3-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide
PubChem CID1142582
Molecular FormulaC20H12BrNO4
Molecular Weight410.22 g/mol
Exact Mass408.99
IUPAC Name5-bromo-N-[3-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(Br)o1
InChIInChI=1S/C20H12BrNO4/c21-18-9-8-17(25-18)19(23)22-14-6-3-5-12(10-14)15-11-13-4-1-2-7-16(13)26-20(15)24/h1-11H,(H,22,23)
InChIKeyLLNZVRCHUHIFMZ-UHFFFAOYSA-N
XLogP5.07
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.22
LogP ≤ 55.07
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 5-bromo-N-[3-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide (CID 1142582) is 5-bromo-N-[3-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide is O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[3-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide?
The InChIKey is LLNZVRCHUHIFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrNO4/c21-18-9-8-17(25-18)19(23)22-14-6-3-5-12(10-14)15-11-13-4-1-2-7-16(13)26-20(15)24/h1-11H,(H,22,23).
What are the key properties of 5-bromo-N-[3-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide?
5-bromo-N-[3-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide has a molecular weight of 410.22 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 1142582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).