4-[[4-[2-(4-fluorophenyl)oxolan-2-yl]anilino]methyl]benzoic acid

C24H22FNO3 — CID 163646712

IUPAC4-[[4-[2-(4-fluorophenyl)oxolan-2-yl]anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(C3(c4ccc(F)cc4)CCCO3)cc2)cc1
InChIInChI=1S/C24H22FNO3/c25-21-10-6-19(7-11-21)24(14-1-15-29-24)20-8-12-22(13-9-20)26-16-17-2-4-18(5-3-17)23(27)28/h2-13,26H,1,14-16H2,(H,27,28)
InChIKeyIIVHZVYIYDCJIP-UHFFFAOYSA-N
MW391.44 g/mol
LogP5.19
Rot. Bonds6

About 4-[[4-[2-(4-fluorophenyl)oxolan-2-yl]anilino]methyl]benzoic acid

4-[[4-[2-(4-fluorophenyl)oxolan-2-yl]anilino]methyl]benzoic acid (PubChem CID 163646712) has the molecular formula C24H22FNO3 and a molecular weight of 391.44 g/mol. Its IUPAC name is 4-[[4-[2-(4-fluorophenyl)oxolan-2-yl]anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-(4-fluorophenyl)oxolan-2-yl]anilino]methyl]benzoic acid
PubChem CID163646712
Molecular FormulaC24H22FNO3
Molecular Weight391.44 g/mol
Exact Mass391.16
IUPAC Name4-[[4-[2-(4-fluorophenyl)oxolan-2-yl]anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(C3(c4ccc(F)cc4)CCCO3)cc2)cc1
InChIInChI=1S/C24H22FNO3/c25-21-10-6-19(7-11-21)24(14-1-15-29-24)20-8-12-22(13-9-20)26-16-17-2-4-18(5-3-17)23(27)28/h2-13,26H,1,14-16H2,(H,27,28)
InChIKeyIIVHZVYIYDCJIP-UHFFFAOYSA-N
XLogP5.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.44
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-fluorophenyl)oxolan-2-yl]anilino]methyl]benzoic acid?
The IUPAC name of 4-[[4-[2-(4-fluorophenyl)oxolan-2-yl]anilino]methyl]benzoic acid (CID 163646712) is 4-[[4-[2-(4-fluorophenyl)oxolan-2-yl]anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[2-(4-fluorophenyl)oxolan-2-yl]anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[2-(4-fluorophenyl)oxolan-2-yl]anilino]methyl]benzoic acid is O=C(O)c1ccc(CNc2ccc(C3(c4ccc(F)cc4)CCCO3)cc2)cc1.
What is the InChIKey of 4-[[4-[2-(4-fluorophenyl)oxolan-2-yl]anilino]methyl]benzoic acid?
The InChIKey is IIVHZVYIYDCJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO3/c25-21-10-6-19(7-11-21)24(14-1-15-29-24)20-8-12-22(13-9-20)26-16-17-2-4-18(5-3-17)23(27)28/h2-13,26H,1,14-16H2,(H,27,28).
What are the key properties of 4-[[4-[2-(4-fluorophenyl)oxolan-2-yl]anilino]methyl]benzoic acid?
4-[[4-[2-(4-fluorophenyl)oxolan-2-yl]anilino]methyl]benzoic acid has a molecular weight of 391.44 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-fluorophenyl)oxolan-2-yl]anilino]methyl]benzoic acid is sourced from PubChem (CID 163646712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).