6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhexanoic acid

C26H29NO5 — CID 121269424

IUPAC6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhexanoic acid
SMILESCC(CCCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)C(=O)O
InChIInChI=1S/C26H29NO5/c1-19(26(29)30)8-5-6-16-31-24-10-4-3-9-22(24)18-27(2)25(28)21-14-12-20(13-15-21)23-11-7-17-32-23/h3-4,7,9-15,17,19H,5-6,8,16,18H2,1-2H3,(H,29,30)
InChIKeyHASKDUVBSFNKIR-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.49
Rot. Bonds11

About 6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhexanoic acid

6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhexanoic acid (PubChem CID 121269424) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is 6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhexanoic acid.

Molecular Properties

Compound Name6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhexanoic acid
PubChem CID121269424
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhexanoic acid
SMILESCC(CCCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)C(=O)O
InChIInChI=1S/C26H29NO5/c1-19(26(29)30)8-5-6-16-31-24-10-4-3-9-22(24)18-27(2)25(28)21-14-12-20(13-15-21)23-11-7-17-32-23/h3-4,7,9-15,17,19H,5-6,8,16,18H2,1-2H3,(H,29,30)
InChIKeyHASKDUVBSFNKIR-UHFFFAOYSA-N
XLogP5.49
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhexanoic acid?
The IUPAC name of 6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhexanoic acid (CID 121269424) is 6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhexanoic acid.
What is the SMILES notation for 6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhexanoic acid?
The canonical SMILES for 6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhexanoic acid is CC(CCCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)C(=O)O.
What is the InChIKey of 6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhexanoic acid?
The InChIKey is HASKDUVBSFNKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5/c1-19(26(29)30)8-5-6-16-31-24-10-4-3-9-22(24)18-27(2)25(28)21-14-12-20(13-15-21)23-11-7-17-32-23/h3-4,7,9-15,17,19H,5-6,8,16,18H2,1-2H3,(H,29,30).
What are the key properties of 6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhexanoic acid?
6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhexanoic acid has a molecular weight of 435.52 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhexanoic acid is sourced from PubChem (CID 121269424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).