4-[[cyclohexyl-[5-(4-fluorophenyl)-2-(methoxymethyl)furan-3-yl]methyl]amino]benzoic acid

C26H28FNO4 — CID 68514610

IUPAC4-[[cyclohexyl-[5-(4-fluorophenyl)-2-(methoxymethyl)furan-3-yl]methyl]amino]benzoic acid
SMILESCOCc1oc(-c2ccc(F)cc2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C26H28FNO4/c1-31-16-24-22(15-23(32-24)17-7-11-20(27)12-8-17)25(18-5-3-2-4-6-18)28-21-13-9-19(10-14-21)26(29)30/h7-15,18,25,28H,2-6,16H2,1H3,(H,29,30)
InChIKeyIJKDLCPGLNJYRP-UHFFFAOYSA-N
MW437.51 g/mol
LogP6.66
Rot. Bonds8

About 4-[[cyclohexyl-[5-(4-fluorophenyl)-2-(methoxymethyl)furan-3-yl]methyl]amino]benzoic acid

4-[[cyclohexyl-[5-(4-fluorophenyl)-2-(methoxymethyl)furan-3-yl]methyl]amino]benzoic acid (PubChem CID 68514610) has the molecular formula C26H28FNO4 and a molecular weight of 437.51 g/mol. Its IUPAC name is 4-[[cyclohexyl-[5-(4-fluorophenyl)-2-(methoxymethyl)furan-3-yl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[cyclohexyl-[5-(4-fluorophenyl)-2-(methoxymethyl)furan-3-yl]methyl]amino]benzoic acid
PubChem CID68514610
Molecular FormulaC26H28FNO4
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name4-[[cyclohexyl-[5-(4-fluorophenyl)-2-(methoxymethyl)furan-3-yl]methyl]amino]benzoic acid
SMILESCOCc1oc(-c2ccc(F)cc2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C26H28FNO4/c1-31-16-24-22(15-23(32-24)17-7-11-20(27)12-8-17)25(18-5-3-2-4-6-18)28-21-13-9-19(10-14-21)26(29)30/h7-15,18,25,28H,2-6,16H2,1H3,(H,29,30)
InChIKeyIJKDLCPGLNJYRP-UHFFFAOYSA-N
XLogP6.66
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl-[5-(4-fluorophenyl)-2-(methoxymethyl)furan-3-yl]methyl]amino]benzoic acid?
The IUPAC name of 4-[[cyclohexyl-[5-(4-fluorophenyl)-2-(methoxymethyl)furan-3-yl]methyl]amino]benzoic acid (CID 68514610) is 4-[[cyclohexyl-[5-(4-fluorophenyl)-2-(methoxymethyl)furan-3-yl]methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[cyclohexyl-[5-(4-fluorophenyl)-2-(methoxymethyl)furan-3-yl]methyl]amino]benzoic acid?
The canonical SMILES for 4-[[cyclohexyl-[5-(4-fluorophenyl)-2-(methoxymethyl)furan-3-yl]methyl]amino]benzoic acid is COCc1oc(-c2ccc(F)cc2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 4-[[cyclohexyl-[5-(4-fluorophenyl)-2-(methoxymethyl)furan-3-yl]methyl]amino]benzoic acid?
The InChIKey is IJKDLCPGLNJYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4/c1-31-16-24-22(15-23(32-24)17-7-11-20(27)12-8-17)25(18-5-3-2-4-6-18)28-21-13-9-19(10-14-21)26(29)30/h7-15,18,25,28H,2-6,16H2,1H3,(H,29,30).
What are the key properties of 4-[[cyclohexyl-[5-(4-fluorophenyl)-2-(methoxymethyl)furan-3-yl]methyl]amino]benzoic acid?
4-[[cyclohexyl-[5-(4-fluorophenyl)-2-(methoxymethyl)furan-3-yl]methyl]amino]benzoic acid has a molecular weight of 437.51 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl-[5-(4-fluorophenyl)-2-(methoxymethyl)furan-3-yl]methyl]amino]benzoic acid is sourced from PubChem (CID 68514610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).