6-bromo-2-(3-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide

C22H20BrFN2O3 — CID 51366947

IUPAC6-bromo-2-(3-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
SMILESCc1c(F)cccc1/N=c1\oc2ccc(Br)cc2cc1C(=O)NCC1CCCO1
InChIInChI=1S/C22H20BrFN2O3/c1-13-18(24)5-2-6-19(13)26-22-17(21(27)25-12-16-4-3-9-28-16)11-14-10-15(23)7-8-20(14)29-22/h2,5-8,10-11,16H,3-4,9,12H2,1H3,(H,25,27)/b26-22-
InChIKeyDNAXZFMXNSNRIA-ROMGYVFFSA-N
MW459.32 g/mol
LogP4.78
Rot. Bonds4

About 6-bromo-2-(3-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide

6-bromo-2-(3-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide (PubChem CID 51366947) has the molecular formula C22H20BrFN2O3 and a molecular weight of 459.32 g/mol. Its IUPAC name is 6-bromo-2-(3-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-2-(3-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
PubChem CID51366947
Molecular FormulaC22H20BrFN2O3
Molecular Weight459.32 g/mol
Exact Mass458.06
IUPAC Name6-bromo-2-(3-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
SMILESCc1c(F)cccc1/N=c1\oc2ccc(Br)cc2cc1C(=O)NCC1CCCO1
InChIInChI=1S/C22H20BrFN2O3/c1-13-18(24)5-2-6-19(13)26-22-17(21(27)25-12-16-4-3-9-28-16)11-14-10-15(23)7-8-20(14)29-22/h2,5-8,10-11,16H,3-4,9,12H2,1H3,(H,25,27)/b26-22-
InChIKeyDNAXZFMXNSNRIA-ROMGYVFFSA-N
XLogP4.78
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-2-(2-methylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184747
6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51366926
6-bromo-2-(2-fluoro-5-methylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184857
6-bromo-2-(2-chlorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184810
6-bromo-2-(5-chloro-2-methylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184843
6-bromo-N-[[(2R)-oxolan-2-yl]methyl]-2-[2-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
CID 95184825
6-bromo-2-(3-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51366891
6-bromo-2-(2-ethoxyphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184777
6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184750
6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184855
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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide?
The IUPAC name of 6-bromo-2-(3-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide (CID 51366947) is 6-bromo-2-(3-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide.
What is the SMILES notation for 6-bromo-2-(3-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide?
The canonical SMILES for 6-bromo-2-(3-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide is Cc1c(F)cccc1/N=c1\oc2ccc(Br)cc2cc1C(=O)NCC1CCCO1.
What is the InChIKey of 6-bromo-2-(3-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide?
The InChIKey is DNAXZFMXNSNRIA-ROMGYVFFSA-N. The full InChI is InChI=1S/C22H20BrFN2O3/c1-13-18(24)5-2-6-19(13)26-22-17(21(27)25-12-16-4-3-9-28-16)11-14-10-15(23)7-8-20(14)29-22/h2,5-8,10-11,16H,3-4,9,12H2,1H3,(H,25,27)/b26-22-.
What are the key properties of 6-bromo-2-(3-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide?
6-bromo-2-(3-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide has a molecular weight of 459.32 g/mol, XLogP of 4.78, 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-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide is sourced from PubChem (CID 51366947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).