4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-4-methyl-3-pyridinyl]carbamoyl]benzoic acid

C27H23Cl2N3O5 — CID 59411651

About 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-4-methyl-3-pyridinyl]carbamoyl]benzoic acid

4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-4-methyl-3-pyridinyl]carbamoyl]benzoic acid (PubChem CID 59411651) has the molecular formula C27H23Cl2N3O5 and a molecular weight of 540.40 g/mol. Its IUPAC name is 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-4-methyl-3-pyridinyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-4-methyl-3-pyridinyl]carbamoyl]benzoic acid
• PubChem CID: 59411651
• Molecular Formula: C27H23Cl2N3O5
• Molecular Weight: 540.40 g/mol
• Exact Mass: 539.10
• IUPAC Name: 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-4-methyl-3-pyridinyl]carbamoyl]benzoic acid
• SMILES: Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ncc1NC(=O)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C27H23Cl2N3O5/c1-14(2)25-18(24(32-37-25)23-19(28)5-4-6-20(23)29)13-36-22-11-15(3)21(12-30-22)31-26(33)16-7-9-17(10-8-16)27(34)35/h4-12,14H,13H2,1-3H3,(H,31,33)(H,34,35)
• InChIKey: SSNVHRGAGWCTAH-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.40
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-4-methyl-3-pyridinyl]carbamoyl]benzoic acid?

The IUPAC name of 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-4-methyl-3-pyridinyl]carbamoyl]benzoic acid (CID 59411651) is 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-4-methyl-3-pyridinyl]carbamoyl]benzoic acid.

What is the SMILES notation for 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-4-methyl-3-pyridinyl]carbamoyl]benzoic acid?

The canonical SMILES for 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-4-methyl-3-pyridinyl]carbamoyl]benzoic acid is Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ncc1NC(=O)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-4-methyl-3-pyridinyl]carbamoyl]benzoic acid?

The InChIKey is SSNVHRGAGWCTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O5/c1-14(2)25-18(24(32-37-25)23-19(28)5-4-6-20(23)29)13-36-22-11-15(3)21(12-30-22)31-26(33)16-7-9-17(10-8-16)27(34)35/h4-12,14H,13H2,1-3H3,(H,31,33)(H,34,35).

What are the key properties of 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-4-methyl-3-pyridinyl]carbamoyl]benzoic acid?

4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-4-methyl-3-pyridinyl]carbamoyl]benzoic acid has a molecular weight of 540.40 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-4-methyl-3-pyridinyl]carbamoyl]benzoic acid is sourced from PubChem (CID 59411651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).