4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid

C27H32N2O5 — CID 68511428

IUPAC4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid
SMILESCOCCOc1ccc(-c2cc(C(Nc3ccc(C(=O)O)cc3)C3CCCCC3)c(C)o2)cn1
InChIInChI=1S/C27H32N2O5/c1-18-23(16-24(34-18)21-10-13-25(28-17-21)33-15-14-32-2)26(19-6-4-3-5-7-19)29-22-11-8-20(9-12-22)27(30)31/h8-13,16-17,19,26,29H,3-7,14-15H2,1-2H3,(H,30,31)
InChIKeySVFNDJYPZSIVGU-UHFFFAOYSA-N
MW464.56 g/mol
LogP6.11
Rot. Bonds10

About 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid

4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid (PubChem CID 68511428) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid
PubChem CID68511428
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid
SMILESCOCCOc1ccc(-c2cc(C(Nc3ccc(C(=O)O)cc3)C3CCCCC3)c(C)o2)cn1
InChIInChI=1S/C27H32N2O5/c1-18-23(16-24(34-18)21-10-13-25(28-17-21)33-15-14-32-2)26(19-6-4-3-5-7-19)29-22-11-8-20(9-12-22)27(30)31/h8-13,16-17,19,26,29H,3-7,14-15H2,1-2H3,(H,30,31)
InChIKeySVFNDJYPZSIVGU-UHFFFAOYSA-N
XLogP6.11
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid?
The IUPAC name of 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid (CID 68511428) is 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid?
The canonical SMILES for 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid is COCCOc1ccc(-c2cc(C(Nc3ccc(C(=O)O)cc3)C3CCCCC3)c(C)o2)cn1.
What is the InChIKey of 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid?
The InChIKey is SVFNDJYPZSIVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-18-23(16-24(34-18)21-10-13-25(28-17-21)33-15-14-32-2)26(19-6-4-3-5-7-19)29-22-11-8-20(9-12-22)27(30)31/h8-13,16-17,19,26,29H,3-7,14-15H2,1-2H3,(H,30,31).
What are the key properties of 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid?
4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid has a molecular weight of 464.56 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid is sourced from PubChem (CID 68511428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).