3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide

C25H20BrNO5 — CID 2219017

IUPAC3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2cc(-c3cc4ccccc4oc3=O)ccc2OC)cc1Br
InChIInChI=1S/C25H20BrNO5/c1-3-31-22-10-9-17(13-19(22)26)24(28)27-20-14-15(8-11-23(20)30-2)18-12-16-6-4-5-7-21(16)32-25(18)29/h4-14H,3H2,1-2H3,(H,27,28)
InChIKeyDXOYFMSWLWVRBC-UHFFFAOYSA-N
MW494.34 g/mol
LogP5.88
Rot. Bonds6

About 3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide

3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide (PubChem CID 2219017) has the molecular formula C25H20BrNO5 and a molecular weight of 494.34 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide
PubChem CID2219017
Molecular FormulaC25H20BrNO5
Molecular Weight494.34 g/mol
Exact Mass493.05
IUPAC Name3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2cc(-c3cc4ccccc4oc3=O)ccc2OC)cc1Br
InChIInChI=1S/C25H20BrNO5/c1-3-31-22-10-9-17(13-19(22)26)24(28)27-20-14-15(8-11-23(20)30-2)18-12-16-6-4-5-7-21(16)32-25(18)29/h4-14H,3H2,1-2H3,(H,27,28)
InChIKeyDXOYFMSWLWVRBC-UHFFFAOYSA-N
XLogP5.88
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.34
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyphenyl)-4-(2-oxochromen-3-yl)benzamide
CID 2958481
2,5-dichloro-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide
CID 5126605
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide
CID 28675580
3,4-dimethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 6486652
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide
CID 4682019
N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]-2-phenylacetamide
CID 3899634
2-chloro-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]pyridine-3-carboxamide
CID 5133988
4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 17112179
5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide
CID 3945792
3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 6497006
2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17315609
N-[2-methoxy-4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 2958483

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide (CID 2219017) is 3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide is CCOc1ccc(C(=O)Nc2cc(-c3cc4ccccc4oc3=O)ccc2OC)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide?
The InChIKey is DXOYFMSWLWVRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO5/c1-3-31-22-10-9-17(13-19(22)26)24(28)27-20-14-15(8-11-23(20)30-2)18-12-16-6-4-5-7-21(16)32-25(18)29/h4-14H,3H2,1-2H3,(H,27,28).
What are the key properties of 3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide?
3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide has a molecular weight of 494.34 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide is sourced from PubChem (CID 2219017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).