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

C26H29NO6 — CID 121270366

IUPAC6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid
SMILES[2H]C([2H])([2H])N(Cc1cc(OC)ccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C26H29NO6/c1-27(26(30)20-11-9-19(10-12-20)23-7-6-16-33-23)18-21-17-22(31-2)13-14-24(21)32-15-5-3-4-8-25(28)29/h6-7,9-14,16-17H,3-5,8,15,18H2,1-2H3,(H,28,29)/i1D3
InChIKeyASPQEPQTLQVWGG-FIBGUPNXSA-N
MW454.54 g/mol
LogP5.25
Rot. Bonds13

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

6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid (PubChem CID 121270366) has the molecular formula C26H29NO6 and a molecular weight of 454.54 g/mol. Its IUPAC name is 6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid
PubChem CID121270366
Molecular FormulaC26H29NO6
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid
SMILES[2H]C([2H])([2H])N(Cc1cc(OC)ccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C26H29NO6/c1-27(26(30)20-11-9-19(10-12-20)23-7-6-16-33-23)18-21-17-22(31-2)13-14-24(21)32-15-5-3-4-8-25(28)29/h6-7,9-14,16-17H,3-5,8,15,18H2,1-2H3,(H,28,29)/i1D3
InChIKeyASPQEPQTLQVWGG-FIBGUPNXSA-N
XLogP5.25
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid
CID 121270582
6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-methylphenoxy]hexanoic acid
CID 121270723
6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270399
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-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid
CID 123514212
4-(furan-2-yl)-N-[[2-[4-(2H-tetrazol-5-yl)butoxy]phenyl]methyl]-N-(trideuteriomethyl)benzamide
CID 121270177
6-[[3-[dideuterio-[[4-(furan-2-yl)benzoyl]-methylamino]methyl]-2-pyridinyl]oxy]hexanoic acid
CID 121270272
6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270679
2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid
CID 121269401
6-[2-[dideuterio-[[2-fluoro-4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270541
(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid
CID 121269406

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid (CID 121270366) is 6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid is [2H]C([2H])([2H])N(Cc1cc(OC)ccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1.
What is the InChIKey of 6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid?
The InChIKey is ASPQEPQTLQVWGG-FIBGUPNXSA-N. The full InChI is InChI=1S/C26H29NO6/c1-27(26(30)20-11-9-19(10-12-20)23-7-6-16-33-23)18-21-17-22(31-2)13-14-24(21)32-15-5-3-4-8-25(28)29/h6-7,9-14,16-17H,3-5,8,15,18H2,1-2H3,(H,28,29)/i1D3.
What are the key properties of 6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid?
6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid has a molecular weight of 454.54 g/mol, XLogP of 5.25, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid is sourced from PubChem (CID 121270366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).