methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C34H27ClFNO5 — CID 71264731

About methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71264731) has the molecular formula C34H27ClFNO5 and a molecular weight of 584.04 g/mol. Its IUPAC name is methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 71264731
• Molecular Formula: C34H27ClFNO5
• Molecular Weight: 584.04 g/mol
• Exact Mass: 583.16
• IUPAC Name: methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(c2ccc(-c3ccc(-c4oc5cc(F)ccc5c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3)cc2)CC1
• InChI: InChI=1S/C34H27ClFNO5/c1-20(26-5-3-4-6-28(26)35)41-33(39)37-30-27-16-15-25(36)19-29(27)42-31(30)23-9-7-21(8-10-23)22-11-13-24(14-12-22)34(17-18-34)32(38)40-2/h3-16,19-20H,17-18H2,1-2H3,(H,37,39)/t20-/m1/s1
• InChIKey: KIOVIIPEKZFHLG-HXUWFJFHSA-N
• XLogP: 9.07
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.04
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 71264731) is methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4oc5cc(F)ccc5c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3)cc2)CC1.

What is the InChIKey of methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is KIOVIIPEKZFHLG-HXUWFJFHSA-N. The full InChI is InChI=1S/C34H27ClFNO5/c1-20(26-5-3-4-6-28(26)35)41-33(39)37-30-27-16-15-25(36)19-29(27)42-31(30)23-9-7-21(8-10-23)22-11-13-24(14-12-22)34(17-18-34)32(38)40-2/h3-16,19-20H,17-18H2,1-2H3,(H,37,39)/t20-/m1/s1.

What are the key properties of methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 584.04 g/mol, XLogP of 9.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71264731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).