4-[2-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid

C30H27F3O8 — CID 58500795

About 4-[2-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid

4-[2-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid (PubChem CID 58500795) has the molecular formula C30H27F3O8 and a molecular weight of 572.53 g/mol. Its IUPAC name is 4-[2-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid
• PubChem CID: 58500795
• Molecular Formula: C30H27F3O8
• Molecular Weight: 572.53 g/mol
• Exact Mass: 572.17
• IUPAC Name: 4-[2-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid
• SMILES: CCc1ccc(COC(=O)c2ccc(C(C)(c3ccc(C(=O)O)c(C(=O)OC)c3)C(F)(F)F)cc2C(=O)O)cc1C
• InChI: InChI=1S/C30H27F3O8/c1-5-18-7-6-17(12-16(18)2)15-41-28(39)22-11-9-19(13-23(22)26(36)37)29(3,30(31,32)33)20-8-10-21(25(34)35)24(14-20)27(38)40-4/h6-14H,5,15H2,1-4H3,(H,34,35)(H,36,37)
• InChIKey: VXSHKLOOUOSRHM-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid?

The IUPAC name of 4-[2-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid (CID 58500795) is 4-[2-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid.

What is the SMILES notation for 4-[2-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid?

The canonical SMILES for 4-[2-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid is CCc1ccc(COC(=O)c2ccc(C(C)(c3ccc(C(=O)O)c(C(=O)OC)c3)C(F)(F)F)cc2C(=O)O)cc1C.

What is the InChIKey of 4-[2-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid?

The InChIKey is VXSHKLOOUOSRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3O8/c1-5-18-7-6-17(12-16(18)2)15-41-28(39)22-11-9-19(13-23(22)26(36)37)29(3,30(31,32)33)20-8-10-21(25(34)35)24(14-20)27(38)40-4/h6-14H,5,15H2,1-4H3,(H,34,35)(H,36,37).

What are the key properties of 4-[2-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid?

4-[2-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid has a molecular weight of 572.53 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 58500795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).