(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid

C26H27NO5 — CID 121269406

IUPAC(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid
SMILESC/C(=C\CCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)C(=O)O
InChIInChI=1S/C26H27NO5/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/h3-4,7-15,17H,5-6,16,18H2,1-2H3,(H,29,30)/b19-8+
InChIKeyUOUIWYBSJFMAKV-UFWORHAWSA-N
MW433.50 g/mol
LogP5.41
Rot. Bonds10

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

(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid (PubChem CID 121269406) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid
PubChem CID121269406
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid
SMILESC/C(=C\CCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)C(=O)O
InChIInChI=1S/C26H27NO5/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/h3-4,7-15,17H,5-6,16,18H2,1-2H3,(H,29,30)/b19-8+
InChIKeyUOUIWYBSJFMAKV-UFWORHAWSA-N
XLogP5.41
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid
CID 121269401
ethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate
CID 145061898
N-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide
CID 159916831
4-(furan-2-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]-N-methylbenzamide
CID 121269395
4-(furan-2-yl)-N-[[2-[4-(2H-tetrazol-5-yl)butoxy]phenyl]methyl]-N-(trideuteriomethyl)benzamide
CID 121270177
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 86281299
N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide
CID 121270600
N-[(5-bromo-2-hydroxyphenyl)methyl]-4-(furan-2-yl)-N-methylbenzamide
CID 121269393
4-(furan-2-yl)-N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopentyl)benzamide
CID 145060930
6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid
CID 121270366
4-(furan-2-yl)-N-[(2-hydroxy-5-methylphenyl)methyl]-N-methylbenzamide
CID 121269426
6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoic acid
CID 123579361

Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid?
The IUPAC name of (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid (CID 121269406) is (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid.
What is the SMILES notation for (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid?
The canonical SMILES for (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid is C/C(=C\CCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)C(=O)O.
What is the InChIKey of (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid?
The InChIKey is UOUIWYBSJFMAKV-UFWORHAWSA-N. The full InChI is InChI=1S/C26H27NO5/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/h3-4,7-15,17H,5-6,16,18H2,1-2H3,(H,29,30)/b19-8+.
What are the key properties of (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid?
(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid has a molecular weight of 433.50 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid is sourced from PubChem (CID 121269406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).