6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide

C22H21BrN2O3 — CID 95184750

IUPAC6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
SMILESCc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H21BrN2O3/c1-14-4-7-17(8-5-14)25-22-19(21(26)24-13-18-3-2-10-27-18)12-15-11-16(23)6-9-20(15)28-22/h4-9,11-12,18H,2-3,10,13H2,1H3,(H,24,26)/b25-22-/t18-/m0/s1
InChIKeyJESSHNROMFKQGN-FGGSVNHKSA-N
MW441.33 g/mol
LogP4.64
Rot. Bonds4

About 6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide

6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide (PubChem CID 95184750) has the molecular formula C22H21BrN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is 6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
PubChem CID95184750
Molecular FormulaC22H21BrN2O3
Molecular Weight441.33 g/mol
Exact Mass440.07
IUPAC Name6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
SMILESCc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H21BrN2O3/c1-14-4-7-17(8-5-14)25-22-19(21(26)24-13-18-3-2-10-27-18)12-15-11-16(23)6-9-20(15)28-22/h4-9,11-12,18H,2-3,10,13H2,1H3,(H,24,26)/b25-22-/t18-/m0/s1
InChIKeyJESSHNROMFKQGN-FGGSVNHKSA-N
XLogP4.64
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184855
6-bromo-2-(3-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51366891
ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate
CID 51366912
6-bromo-2-(3-chloro-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184848
6-bromo-2-(2-fluoro-5-methylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184857
6-bromo-2-(2-methylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184747
6-bromo-2-(5-chloro-2-methylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184843
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-ethoxyphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184777
6-chloro-2-(3,4-dimethylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51366998
6-chloro-2-(4-methoxyphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184892

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide?
The IUPAC name of 6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide (CID 95184750) is 6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide.
What is the SMILES notation for 6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide?
The canonical SMILES for 6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide is Cc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of 6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide?
The InChIKey is JESSHNROMFKQGN-FGGSVNHKSA-N. The full InChI is InChI=1S/C22H21BrN2O3/c1-14-4-7-17(8-5-14)25-22-19(21(26)24-13-18-3-2-10-27-18)12-15-11-16(23)6-9-20(15)28-22/h4-9,11-12,18H,2-3,10,13H2,1H3,(H,24,26)/b25-22-/t18-/m0/s1.
What are the key properties of 6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide?
6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide has a molecular weight of 441.33 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide is sourced from PubChem (CID 95184750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).