6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid

C25H27NO5 — CID 123514212

IUPAC6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid
SMILESCc1ccc(OCCCCCC(=O)O)c(CNC(=O)c2ccc(-c3ccco3)cc2)c1
InChIInChI=1S/C25H27NO5/c1-18-8-13-23(30-14-4-2-3-7-24(27)28)21(16-18)17-26-25(29)20-11-9-19(10-12-20)22-6-5-15-31-22/h5-6,8-13,15-16H,2-4,7,14,17H2,1H3,(H,26,29)(H,27,28)
InChIKeyRBLOPSFSAYIPGS-UHFFFAOYSA-N
MW421.49 g/mol
LogP5.21
Rot. Bonds11

About 6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid

6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid (PubChem CID 123514212) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid
PubChem CID123514212
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid
SMILESCc1ccc(OCCCCCC(=O)O)c(CNC(=O)c2ccc(-c3ccco3)cc2)c1
InChIInChI=1S/C25H27NO5/c1-18-8-13-23(30-14-4-2-3-7-24(27)28)21(16-18)17-26-25(29)20-11-9-19(10-12-20)22-6-5-15-31-22/h5-6,8-13,15-16H,2-4,7,14,17H2,1H3,(H,26,29)(H,27,28)
InChIKeyRBLOPSFSAYIPGS-UHFFFAOYSA-N
XLogP5.21
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-methylphenoxy]hexanoic acid
CID 121270723
6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid
CID 121270366
6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270399
6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid
CID 121270582
6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-fluorophenoxy]hexanoic acid
CID 121270663
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 86281299
6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270679
6-[2-[dideuterio-[[2-fluoro-4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270541
4-(furan-2-yl)-N-(2-methoxyethyl)benzamide
CID 168525529
6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid
CID 121270091
6-[4-[[[4-(furan-2-yl)benzoyl]amino]methyl]morpholin-3-yl]oxyhexanoic acid
CID 123651894
6-[2-[5-[4-(furan-2-yl)phenyl]-1-methylimidazol-2-yl]phenoxy]hexanoic acid
CID 86281959

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid (CID 123514212) is 6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid is Cc1ccc(OCCCCCC(=O)O)c(CNC(=O)c2ccc(-c3ccco3)cc2)c1.
What is the InChIKey of 6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid?
The InChIKey is RBLOPSFSAYIPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-18-8-13-23(30-14-4-2-3-7-24(27)28)21(16-18)17-26-25(29)20-11-9-19(10-12-20)22-6-5-15-31-22/h5-6,8-13,15-16H,2-4,7,14,17H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid?
6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid has a molecular weight of 421.49 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid is sourced from PubChem (CID 123514212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).