3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid

C22H16F2O4 — CID 69410777

IUPAC3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)OC(Cc2cccc(F)c2)c2cccc(F)c2)c1
InChIInChI=1S/C22H16F2O4/c23-18-8-1-4-14(10-18)11-20(15-5-3-9-19(24)13-15)28-22(27)17-7-2-6-16(12-17)21(25)26/h1-10,12-13,20H,11H2,(H,25,26)
InChIKeyCLEWZGQJGKAMNW-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.80
Rot. Bonds6

About 3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid

3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid (PubChem CID 69410777) has the molecular formula C22H16F2O4 and a molecular weight of 382.36 g/mol. Its IUPAC name is 3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid
PubChem CID69410777
Molecular FormulaC22H16F2O4
Molecular Weight382.36 g/mol
Exact Mass382.10
IUPAC Name3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)OC(Cc2cccc(F)c2)c2cccc(F)c2)c1
InChIInChI=1S/C22H16F2O4/c23-18-8-1-4-14(10-18)11-20(15-5-3-9-19(24)13-15)28-22(27)17-7-2-6-16(12-17)21(25)26/h1-10,12-13,20H,11H2,(H,25,26)
InChIKeyCLEWZGQJGKAMNW-UHFFFAOYSA-N
XLogP4.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid
CID 69410109
3-[amino-(3-fluorophenyl)methyl]benzoic acid
CID 116938725
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid
CID 18916248
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506
3-(2-fluoropropyl)benzoic acid
CID 84658380
3-(3-fluorophenyl)-2-phosphonopropanoic acid
CID 152753781
4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid
CID 114828452
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872
4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid
CID 67776623

Frequently Asked Questions

What is the IUPAC name of 3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid?
The IUPAC name of 3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid (CID 69410777) is 3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid?
The canonical SMILES for 3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid is O=C(O)c1cccc(C(=O)OC(Cc2cccc(F)c2)c2cccc(F)c2)c1.
What is the InChIKey of 3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid?
The InChIKey is CLEWZGQJGKAMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2O4/c23-18-8-1-4-14(10-18)11-20(15-5-3-9-19(24)13-15)28-22(27)17-7-2-6-16(12-17)21(25)26/h1-10,12-13,20H,11H2,(H,25,26).
What are the key properties of 3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid?
3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid has a molecular weight of 382.36 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 69410777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).