1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-7-methyl-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methane

C35H32ClNO5 — CID 159705513

About 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-7-methyl-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methane

1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-7-methyl-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methane (PubChem CID 159705513) has the molecular formula C35H32ClNO5 and a molecular weight of 582.10 g/mol. Its IUPAC name is 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-7-methyl-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methane.

Molecular Properties

• Compound Name: 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-7-methyl-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methane
• PubChem CID: 159705513
• Molecular Formula: C35H32ClNO5
• Molecular Weight: 582.10 g/mol
• Exact Mass: 581.20
• IUPAC Name: 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-7-methyl-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methane
• SMILES: C.Cc1cccc2c(NC(=O)O[C@H](C)c3ccccc3Cl)c(-c3ccc(-c4ccc(C5(C(=O)O)CC5)cc4)cc3)oc12
• InChI: InChI=1S/C34H28ClNO5.CH4/c1-20-6-5-8-27-29(36-33(39)40-21(2)26-7-3-4-9-28(26)35)31(41-30(20)27)24-12-10-22(11-13-24)23-14-16-25(17-15-23)34(18-19-34)32(37)38;/h3-17,21H,18-19H2,1-2H3,(H,36,39)(H,37,38);1H4/t21-;/m1./s1
• InChIKey: MYDUUGRYNHMWKI-ZMBIFBSDSA-N
• XLogP: 9.79
• TPSA: 88.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.10
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-7-methyl-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methane?

The IUPAC name of 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-7-methyl-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methane (CID 159705513) is 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-7-methyl-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methane.

What is the SMILES notation for 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-7-methyl-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methane?

The canonical SMILES for 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-7-methyl-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methane is C.Cc1cccc2c(NC(=O)O[C@H](C)c3ccccc3Cl)c(-c3ccc(-c4ccc(C5(C(=O)O)CC5)cc4)cc3)oc12.

What is the InChIKey of 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-7-methyl-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methane?

The InChIKey is MYDUUGRYNHMWKI-ZMBIFBSDSA-N. The full InChI is InChI=1S/C34H28ClNO5.CH4/c1-20-6-5-8-27-29(36-33(39)40-21(2)26-7-3-4-9-28(26)35)31(41-30(20)27)24-12-10-22(11-13-24)23-14-16-25(17-15-23)34(18-19-34)32(37)38;/h3-17,21H,18-19H2,1-2H3,(H,36,39)(H,37,38);1H4/t21-;/m1./s1.

What are the key properties of 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-7-methyl-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methane?

1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-7-methyl-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methane has a molecular weight of 582.10 g/mol, XLogP of 9.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-7-methyl-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methane is sourced from PubChem (CID 159705513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).