2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid

C27H27ClN2O5 — CID 71450437

About 2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid

2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 71450437) has the molecular formula C27H27ClN2O5 and a molecular weight of 494.98 g/mol. Its IUPAC name is 2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 71450437
• Molecular Formula: C27H27ClN2O5
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.16
• IUPAC Name: 2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CN(Cc1ccco1)Cc1ccc(OC(C)(C)C(=O)O)cc1Cl
• InChI: InChI=1S/C27H27ClN2O5/c1-18-24(29-25(34-18)19-8-5-4-6-9-19)17-30(16-22-10-7-13-33-22)15-20-11-12-21(14-23(20)28)35-27(2,3)26(31)32/h4-14H,15-17H2,1-3H3,(H,31,32)
• InChIKey: JLTYPTFKOUUUIE-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 88.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (CID 71450437) is 2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is Cc1oc(-c2ccccc2)nc1CN(Cc1ccco1)Cc1ccc(OC(C)(C)C(=O)O)cc1Cl.

What is the InChIKey of 2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is JLTYPTFKOUUUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O5/c1-18-24(29-25(34-18)19-8-5-4-6-9-19)17-30(16-22-10-7-13-33-22)15-20-11-12-21(14-23(20)28)35-27(2,3)26(31)32/h4-14H,15-17H2,1-3H3,(H,31,32).

What are the key properties of 2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?

2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 494.98 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71450437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).