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

C22H20BrClN2O3 — CID 95184848

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

6-bromo-2-(3-chloro-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide (PubChem CID 95184848) has the molecular formula C22H20BrClN2O3 and a molecular weight of 475.77 g/mol. Its IUPAC name is 6-bromo-2-(3-chloro-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-2-(3-chloro-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
• PubChem CID: 95184848
• Molecular Formula: C22H20BrClN2O3
• Molecular Weight: 475.77 g/mol
• Exact Mass: 474.03
• IUPAC Name: 6-bromo-2-(3-chloro-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
• SMILES: Cc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1Cl
• InChI: InChI=1S/C22H20BrClN2O3/c1-13-4-6-16(11-19(13)24)26-22-18(21(27)25-12-17-3-2-8-28-17)10-14-9-15(23)5-7-20(14)29-22/h4-7,9-11,17H,2-3,8,12H2,1H3,(H,25,27)/b26-22-/t17-/m0/s1
• InChIKey: TXIOBWMLRRBDQW-IFMSOTMUSA-N
• XLogP: 5.30
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.77
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-chloro-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide?

The IUPAC name of 6-bromo-2-(3-chloro-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide (CID 95184848) is 6-bromo-2-(3-chloro-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide.

What is the SMILES notation for 6-bromo-2-(3-chloro-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide?

The canonical SMILES for 6-bromo-2-(3-chloro-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide is Cc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1Cl.

What is the InChIKey of 6-bromo-2-(3-chloro-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide?

The InChIKey is TXIOBWMLRRBDQW-IFMSOTMUSA-N. The full InChI is InChI=1S/C22H20BrClN2O3/c1-13-4-6-16(11-19(13)24)26-22-18(21(27)25-12-17-3-2-8-28-17)10-14-9-15(23)5-7-20(14)29-22/h4-7,9-11,17H,2-3,8,12H2,1H3,(H,25,27)/b26-22-/t17-/m0/s1.

What are the key properties of 6-bromo-2-(3-chloro-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide?

6-bromo-2-(3-chloro-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide has a molecular weight of 475.77 g/mol, XLogP of 5.30, 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-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide is sourced from PubChem (CID 95184848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).