3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid

C27H30ClNO7S — CID 66623081

About 3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid

3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 66623081) has the molecular formula C27H30ClNO7S and a molecular weight of 548.06 g/mol. Its IUPAC name is 3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid
• PubChem CID: 66623081
• Molecular Formula: C27H30ClNO7S
• Molecular Weight: 548.06 g/mol
• Exact Mass: 547.14
• IUPAC Name: 3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid
• SMILES: COc1cc(C=CC(=O)O)ccc1COc1cc(Cl)c(C)cc1N(CC(C)C)S(=O)(=O)c1ccc(C)o1
• InChI: InChI=1S/C27H30ClNO7S/c1-17(2)15-29(37(32,33)27-11-6-19(4)36-27)23-12-18(3)22(28)14-25(23)35-16-21-9-7-20(8-10-26(30)31)13-24(21)34-5/h6-14,17H,15-16H2,1-5H3,(H,30,31)
• InChIKey: GEFYJNATSUBWMG-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 106.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.06
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid (CID 66623081) is 3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)ccc1COc1cc(Cl)c(C)cc1N(CC(C)C)S(=O)(=O)c1ccc(C)o1.

What is the InChIKey of 3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid?

The InChIKey is GEFYJNATSUBWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO7S/c1-17(2)15-29(37(32,33)27-11-6-19(4)36-27)23-12-18(3)22(28)14-25(23)35-16-21-9-7-20(8-10-26(30)31)13-24(21)34-5/h6-14,17H,15-16H2,1-5H3,(H,30,31).

What are the key properties of 3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid?

3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 548.06 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 66623081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).