N-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide

C16H8BrClFNO3 — CID 100795022

IUPACN-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C16H8BrClFNO3/c17-9-1-3-13(12(19)7-9)20-15(21)11-6-8-5-10(18)2-4-14(8)23-16(11)22/h1-7H,(H,20,21)
InChIKeyVTYYHWUKKDLTRX-UHFFFAOYSA-N
MW396.60 g/mol
LogP4.60
Rot. Bonds2

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

N-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide (PubChem CID 100795022) has the molecular formula C16H8BrClFNO3 and a molecular weight of 396.60 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide
PubChem CID100795022
Molecular FormulaC16H8BrClFNO3
Molecular Weight396.60 g/mol
Exact Mass394.94
IUPAC NameN-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C16H8BrClFNO3/c17-9-1-3-13(12(19)7-9)20-15(21)11-6-8-5-10(18)2-4-14(8)23-16(11)22/h1-7H,(H,20,21)
InChIKeyVTYYHWUKKDLTRX-UHFFFAOYSA-N
XLogP4.60
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 6989800
6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 100795001
2,5-dibromo-N-(4-chloro-2-fluorophenyl)benzamide
CID 114370697
2-bromo-N-(4-bromo-2-fluorophenyl)-4-chlorobenzamide
CID 103763204
6-chloro-N-naphthalen-1-yl-2-oxochromene-3-carboxamide
CID 792586
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
N-(6-chloro-2-oxochromen-3-yl)-2-fluorobenzamide
CID 4276970
6-chloro-N-(2,3-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 2987293
6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide
CID 19171684
6-chloro-N-(3,4-dichlorophenyl)-2-oxochromene-3-carboxamide
CID 100795015
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
6-chloro-N-(2,5-dimethoxyphenyl)-2-oxochromene-3-carboxamide
CID 7223522

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide (CID 100795022) is N-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide is O=C(Nc1ccc(Br)cc1F)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide?
The InChIKey is VTYYHWUKKDLTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClFNO3/c17-9-1-3-13(12(19)7-9)20-15(21)11-6-8-5-10(18)2-4-14(8)23-16(11)22/h1-7H,(H,20,21).
What are the key properties of N-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide?
N-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide has a molecular weight of 396.60 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100795022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).