5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid

C23H18F6O8 — CID 3085505

IUPAC5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1ccc(C(c2ccc(C(=O)OCC)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C23H18F6O8/c1-3-36-19(34)13-7-5-11(9-15(13)17(30)31)21(22(24,25)26,23(27,28)29)12-6-8-14(20(35)37-4-2)16(10-12)18(32)33/h5-10H,3-4H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyNTPCDVSNKHWARH-UHFFFAOYSA-N
MW536.38 g/mol
LogP4.85
Rot. Bonds8

About 5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid

5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid (PubChem CID 3085505) has the molecular formula C23H18F6O8 and a molecular weight of 536.38 g/mol. Its IUPAC name is 5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid
PubChem CID3085505
Molecular FormulaC23H18F6O8
Molecular Weight536.38 g/mol
Exact Mass536.09
IUPAC Name5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1ccc(C(c2ccc(C(=O)OCC)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C23H18F6O8/c1-3-36-19(34)13-7-5-11(9-15(13)17(30)31)21(22(24,25)26,23(27,28)29)12-6-8-14(20(35)37-4-2)16(10-12)18(32)33/h5-10H,3-4H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyNTPCDVSNKHWARH-UHFFFAOYSA-N
XLogP4.85
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.38
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid?
The IUPAC name of 5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid (CID 3085505) is 5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid?
The canonical SMILES for 5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid is CCOC(=O)c1ccc(C(c2ccc(C(=O)OCC)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid?
The InChIKey is NTPCDVSNKHWARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6O8/c1-3-36-19(34)13-7-5-11(9-15(13)17(30)31)21(22(24,25)26,23(27,28)29)12-6-8-14(20(35)37-4-2)16(10-12)18(32)33/h5-10H,3-4H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid?
5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid has a molecular weight of 536.38 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 3085505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).