2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide

C21H22ClN3O5 — CID 51852535

About 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide

2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide (PubChem CID 51852535) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide
• PubChem CID: 51852535
• Molecular Formula: C21H22ClN3O5
• Molecular Weight: 431.88 g/mol
• Exact Mass: 431.12
• IUPAC Name: 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide
• SMILES: COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(N)=O
• InChI: InChI=1S/C21H22ClN3O5/c1-21(2)6-13(26)18-15(7-21)30-20(25)11(8-23)17(18)10-4-12(22)19(14(5-10)28-3)29-9-16(24)27/h4-5,17H,6-7,9,25H2,1-3H3,(H2,24,27)/t17-/m0/s1
• InChIKey: VYZWUBUDMKFUBC-KRWDZBQOSA-N
• XLogP: 2.66
• TPSA: 137.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.88
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide?

The IUPAC name of 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide (CID 51852535) is 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide.

What is the SMILES notation for 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide?

The canonical SMILES for 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide is COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(N)=O.

What is the InChIKey of 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide?

The InChIKey is VYZWUBUDMKFUBC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-21(2)6-13(26)18-15(7-21)30-20(25)11(8-23)17(18)10-4-12(22)19(14(5-10)28-3)29-9-16(24)27/h4-5,17H,6-7,9,25H2,1-3H3,(H2,24,27)/t17-/m0/s1.

What are the key properties of 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide?

2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide has a molecular weight of 431.88 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 51852535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).