2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid

C26H27NO5 — CID 121269401

IUPAC2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1ccccc1OCCCC1CC1C(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C26H27NO5/c1-27(25(28)19-12-10-18(11-13-19)23-9-5-15-31-23)17-21-6-2-3-8-24(21)32-14-4-7-20-16-22(20)26(29)30/h2-3,5-6,8-13,15,20,22H,4,7,14,16-17H2,1H3,(H,29,30)
InChIKeySCHIHSWLJKKKDG-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.10
Rot. Bonds10

About 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid

2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid (PubChem CID 121269401) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid
PubChem CID121269401
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1ccccc1OCCCC1CC1C(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C26H27NO5/c1-27(25(28)19-12-10-18(11-13-19)23-9-5-15-31-23)17-21-6-2-3-8-24(21)32-14-4-7-20-16-22(20)26(29)30/h2-3,5-6,8-13,15,20,22H,4,7,14,16-17H2,1H3,(H,29,30)
InChIKeySCHIHSWLJKKKDG-UHFFFAOYSA-N
XLogP5.10
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 ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid
CID 121269406
ethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate
CID 145061898
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-[[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-hexoxyphenyl)methyl]-N-(1-hydroxycyclopentyl)benzamide
CID 145060930
6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid
CID 121270366
N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide
CID 121270600
6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270679
3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid
CID 121270791
4-(furan-2-yl)-N-[(2-hydroxy-5-methylphenyl)methyl]-N-methylbenzamide
CID 121269426

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid (CID 121269401) is 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid is CN(Cc1ccccc1OCCCC1CC1C(=O)O)C(=O)c1ccc(-c2ccco2)cc1.
What is the InChIKey of 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid?
The InChIKey is SCHIHSWLJKKKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-27(25(28)19-12-10-18(11-13-19)23-9-5-15-31-23)17-21-6-2-3-8-24(21)32-14-4-7-20-16-22(20)26(29)30/h2-3,5-6,8-13,15,20,22H,4,7,14,16-17H2,1H3,(H,29,30).
What are the key properties of 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid?
2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid has a molecular weight of 433.50 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 121269401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).