2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid

C38H32Cl3N5O13 — CID 137481625

About 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid

2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid (PubChem CID 137481625) has the molecular formula C38H32Cl3N5O13 and a molecular weight of 873.05 g/mol. Its IUPAC name is 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid
• PubChem CID: 137481625
• Molecular Formula: C38H32Cl3N5O13
• Molecular Weight: 873.05 g/mol
• Exact Mass: 871.11
• IUPAC Name: 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid
• SMILES: COc1c(Cl)ccc(Cl)c1C(=O)O.COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1.Cc1cnc2c(C(=O)O)c(Cl)ccc2c1
• InChI: InChI=1S/C19H18N4O8.C11H8ClNO2.C8H6Cl2O3/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h5-9H,1-4H3,(H,24,25);2-5H,1H3,(H,14,15);2-3H,1H3,(H,11,12)
• InChIKey: PMOZENJEKSOPBS-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 240.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.05
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid?

The IUPAC name of 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid (CID 137481625) is 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid.

What is the SMILES notation for 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid?

The canonical SMILES for 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid is COc1c(Cl)ccc(Cl)c1C(=O)O.COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1.Cc1cnc2c(C(=O)O)c(Cl)ccc2c1.

What is the InChIKey of 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid?

The InChIKey is PMOZENJEKSOPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O8.C11H8ClNO2.C8H6Cl2O3/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h5-9H,1-4H3,(H,24,25);2-5H,1H3,(H,14,15);2-3H,1H3,(H,11,12).

What are the key properties of 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid?

2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid has a molecular weight of 873.05 g/mol, XLogP of 8.18, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid is sourced from PubChem (CID 137481625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).