6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide

C21H17BrClFN2O3 — CID 51366926

IUPAC6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
SMILESO=C(NCC1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1cccc(Cl)c1F
InChIInChI=1S/C21H17BrClFN2O3/c22-13-6-7-18-12(9-13)10-15(20(27)25-11-14-3-2-8-28-14)21(29-18)26-17-5-1-4-16(23)19(17)24/h1,4-7,9-10,14H,2-3,8,11H2,(H,25,27)/b26-21-
InChIKeyVISMHICUKMCXOF-QLYXXIJNSA-N
MW479.73 g/mol
LogP5.13
Rot. Bonds4

About 6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide

6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide (PubChem CID 51366926) has the molecular formula C21H17BrClFN2O3 and a molecular weight of 479.73 g/mol. Its IUPAC name is 6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
PubChem CID51366926
Molecular FormulaC21H17BrClFN2O3
Molecular Weight479.73 g/mol
Exact Mass478.01
IUPAC Name6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
SMILESO=C(NCC1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1cccc(Cl)c1F
InChIInChI=1S/C21H17BrClFN2O3/c22-13-6-7-18-12(9-13)10-15(20(27)25-11-14-3-2-8-28-14)21(29-18)26-17-5-1-4-16(23)19(17)24/h1,4-7,9-10,14H,2-3,8,11H2,(H,25,27)/b26-21-
InChIKeyVISMHICUKMCXOF-QLYXXIJNSA-N
XLogP5.13
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.73
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-2-(2-chlorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184810
6-bromo-2-(3-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51366947
6-bromo-2-(2-methylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184747
6-bromo-N-[[(2R)-oxolan-2-yl]methyl]-2-[2-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
CID 95184825
6-bromo-2-(5-chloro-2-methylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184843
6-bromo-2-(2-fluoro-5-methylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184857
2-(3-chloro-2-fluorophenyl)imino-8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95185062
6-bromo-2-(2-ethoxyphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184777
6-bromo-2-(3-chloro-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184848
6-chloro-2-(5-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184990
6-bromo-2-(3-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51366891
6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184948

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide?
The IUPAC name of 6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide (CID 51366926) is 6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide.
What is the SMILES notation for 6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide?
The canonical SMILES for 6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide is O=C(NCC1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1cccc(Cl)c1F.
What is the InChIKey of 6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide?
The InChIKey is VISMHICUKMCXOF-QLYXXIJNSA-N. The full InChI is InChI=1S/C21H17BrClFN2O3/c22-13-6-7-18-12(9-13)10-15(20(27)25-11-14-3-2-8-28-14)21(29-18)26-17-5-1-4-16(23)19(17)24/h1,4-7,9-10,14H,2-3,8,11H2,(H,25,27)/b26-21-.
What are the key properties of 6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide?
6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide has a molecular weight of 479.73 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide is sourced from PubChem (CID 51366926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).