ethane;1-[4-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy](211C)ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;1-[4-[4-[4-[2-[(3-methylphenyl)methoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C61H58N2O10 — CID 159169049

About ethane;1-[4-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy](211C)ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;1-[4-[4-[4-[2-[(3-methylphenyl)methoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

ethane;1-[4-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy](211C)ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;1-[4-[4-[4-[2-[(3-methylphenyl)methoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 159169049) has the molecular formula C61H58N2O10 and a molecular weight of 978.14 g/mol. Its IUPAC name is ethane;1-[4-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy](211C)ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;1-[4-[4-[4-[2-[(3-methylphenyl)methoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: ethane;1-[4-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy](211C)ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;1-[4-[4-[4-[2-[(3-methylphenyl)methoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 159169049
• Molecular Formula: C61H58N2O10
• Molecular Weight: 978.14 g/mol
• Exact Mass: 977.42
• IUPAC Name: ethane;1-[4-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy](211C)ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;1-[4-[4-[4-[2-[(3-methylphenyl)methoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CC.Cc1cccc(COC(=O)Cc2cnoc2-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1.Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C[11C](=O)O[C@H](C)c1ccccc1
• InChI: InChI=1S/C30H27NO5.C29H25NO5.C2H6/c1-19-26(18-27(32)35-20(2)21-6-4-3-5-7-21)28(36-31-19)24-10-8-22(9-11-24)23-12-14-25(15-13-23)30(16-17-30)29(33)34;1-19-3-2-4-20(15-19)18-34-26(31)16-24-17-30-35-27(24)23-7-5-21(6-8-23)22-9-11-25(12-10-22)29(13-14-29)28(32)33;1-2/h3-15,20H,16-18H2,1-2H3,(H,33,34);2-12,15,17H,13-14,16,18H2,1H3,(H,32,33);1-2H3/t20-;;/m1../s1/i27-1
• InChIKey: KLLJUNOVGRVIPM-AHXZGQMLSA-N
• XLogP: 13.03
• TPSA: 179.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.14
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy](211C)ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;1-[4-[4-[4-[2-[(3-methylphenyl)methoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of ethane;1-[4-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy](211C)ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;1-[4-[4-[4-[2-[(3-methylphenyl)methoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 159169049) is ethane;1-[4-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy](211C)ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;1-[4-[4-[4-[2-[(3-methylphenyl)methoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for ethane;1-[4-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy](211C)ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;1-[4-[4-[4-[2-[(3-methylphenyl)methoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for ethane;1-[4-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy](211C)ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;1-[4-[4-[4-[2-[(3-methylphenyl)methoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC.Cc1cccc(COC(=O)Cc2cnoc2-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1.Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C[11C](=O)O[C@H](C)c1ccccc1.

What is the InChIKey of ethane;1-[4-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy](211C)ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;1-[4-[4-[4-[2-[(3-methylphenyl)methoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is KLLJUNOVGRVIPM-AHXZGQMLSA-N. The full InChI is InChI=1S/C30H27NO5.C29H25NO5.C2H6/c1-19-26(18-27(32)35-20(2)21-6-4-3-5-7-21)28(36-31-19)24-10-8-22(9-11-24)23-12-14-25(15-13-23)30(16-17-30)29(33)34;1-19-3-2-4-20(15-19)18-34-26(31)16-24-17-30-35-27(24)23-7-5-21(6-8-23)22-9-11-25(12-10-22)29(13-14-29)28(32)33;1-2/h3-15,20H,16-18H2,1-2H3,(H,33,34);2-12,15,17H,13-14,16,18H2,1H3,(H,32,33);1-2H3/t20-;;/m1../s1/i27-1;;.

What are the key properties of ethane;1-[4-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy](211C)ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;1-[4-[4-[4-[2-[(3-methylphenyl)methoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

ethane;1-[4-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy](211C)ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;1-[4-[4-[4-[2-[(3-methylphenyl)methoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 978.14 g/mol, XLogP of 13.03, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[4-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy](211C)ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;1-[4-[4-[4-[2-[(3-methylphenyl)methoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 159169049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).