6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide

C18H14BrNO4 — CID 1363456

IUPAC6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C18H14BrNO4/c1-2-23-14-6-4-13(5-7-14)20-17(21)15-10-11-9-12(19)3-8-16(11)24-18(15)22/h3-10H,2H2,1H3,(H,20,21)
InChIKeyPOCWUQUFQRYPHT-UHFFFAOYSA-N
MW388.22 g/mol
LogP4.21
Rot. Bonds4

About 6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide

6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide (PubChem CID 1363456) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is 6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
PubChem CID1363456
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Name6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C18H14BrNO4/c1-2-23-14-6-4-13(5-7-14)20-17(21)15-10-11-9-12(19)3-8-16(11)24-18(15)22/h3-10H,2H2,1H3,(H,20,21)
InChIKeyPOCWUQUFQRYPHT-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

6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
7-ethoxy-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide
CID 5262694
3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 19171830
2-oxo-N-(4-propoxyphenyl)chromene-3-carboxamide
CID 110493370
N-(4-bromophenyl)-7-methoxy-2-oxochromene-3-carboxamide
CID 5262383
ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate
CID 3769308
4-bromo-N-(4-ethoxyphenyl)-2-sulfanylbenzamide
CID 107019834
5-bromo-N-(4-pentoxyphenyl)-1-benzofuran-2-carboxamide
CID 19225305
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
7-ethoxy-2-oxo-N-(4-phenyldiazenylphenyl)chromene-3-carboxamide
CID 5262935
N-(4-butylphenyl)-7-ethoxy-2-oxochromene-3-carboxamide
CID 5262639

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide (CID 1363456) is 6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide is CCOc1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1.
What is the InChIKey of 6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is POCWUQUFQRYPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4/c1-2-23-14-6-4-13(5-7-14)20-17(21)15-10-11-9-12(19)3-8-16(11)24-18(15)22/h3-10H,2H2,1H3,(H,20,21).
What are the key properties of 6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide?
6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide 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 6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1363456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).