7-chloro-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide

C21H14ClN3O4 — CID 55647529

About 7-chloro-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide

7-chloro-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 55647529) has the molecular formula C21H14ClN3O4 and a molecular weight of 407.81 g/mol. Its IUPAC name is 7-chloro-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 55647529
• Molecular Formula: C21H14ClN3O4
• Molecular Weight: 407.81 g/mol
• Exact Mass: 407.07
• IUPAC Name: 7-chloro-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1cc(Cl)c2c(c1)OCO2
• InChI: InChI=1S/C21H14ClN3O4/c1-12-7-15(29-21-13(10-23)3-2-6-24-21)4-5-17(12)25-20(26)14-8-16(22)19-18(9-14)27-11-28-19/h2-9H,11H2,1H3,(H,25,26)
• InChIKey: JVIJGZRPHYOWGH-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.81
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 7-chloro-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide (CID 55647529) is 7-chloro-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 7-chloro-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 7-chloro-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide is Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1cc(Cl)c2c(c1)OCO2.

What is the InChIKey of 7-chloro-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is JVIJGZRPHYOWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O4/c1-12-7-15(29-21-13(10-23)3-2-6-24-21)4-5-17(12)25-20(26)14-8-16(22)19-18(9-14)27-11-28-19/h2-9H,11H2,1H3,(H,25,26).

What are the key properties of 7-chloro-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?

7-chloro-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 407.81 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 55647529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).