3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide

C18H14BrNO4 — CID 40607334

IUPAC3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3oc(=O)ccc3c2)cc1Br
InChIInChI=1S/C18H14BrNO4/c1-2-23-16-6-3-12(10-14(16)19)18(22)20-13-5-7-15-11(9-13)4-8-17(21)24-15/h3-10H,2H2,1H3,(H,20,22)
InChIKeyTVDORKZXLSRBKM-UHFFFAOYSA-N
MW388.22 g/mol
LogP4.21
Rot. Bonds4

About 3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide

3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide (PubChem CID 40607334) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide
PubChem CID40607334
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Name3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3oc(=O)ccc3c2)cc1Br
InChIInChI=1S/C18H14BrNO4/c1-2-23-16-6-3-12(10-14(16)19)18(22)20-13-5-7-15-11(9-13)4-8-17(21)24-15/h3-10H,2H2,1H3,(H,20,22)
InChIKeyTVDORKZXLSRBKM-UHFFFAOYSA-N
XLogP4.21
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N-(2-oxochromen-6-yl)-4-(2-phenoxyethoxy)benzamide
CID 55978677
3,4-dimethoxy-N-(2-oxochromen-6-yl)benzamide
CID 3157286
3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide
CID 52688828
3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23989690
N-(4-benzamidophenyl)-3-bromo-4-ethoxybenzamide
CID 1095399
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
CID 135645663
3-bromo-4-ethoxy-N-(4-propoxyphenyl)benzamide
CID 17073835
3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide
CID 73254674
N-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 17073921
3-bromo-N-(4-ethoxy-3-fluorophenyl)-4-fluorobenzamide
CID 103706990
3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide
CID 17197037
3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide
CID 28673589

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide (CID 40607334) is 3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide is CCOc1ccc(C(=O)Nc2ccc3oc(=O)ccc3c2)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide?
The InChIKey is TVDORKZXLSRBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4/c1-2-23-16-6-3-12(10-14(16)19)18(22)20-13-5-7-15-11(9-13)4-8-17(21)24-15/h3-10H,2H2,1H3,(H,20,22).
What are the key properties of 3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide?
3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide has a molecular weight of 388.22 g/mol, XLogP of 4.21, 4 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-(2-oxochromen-6-yl)benzamide is sourced from PubChem (CID 40607334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).