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

C25H25NO5 — CID 121269382

IUPAC(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid
SMILESCN(Cc1ccccc1OCCC/C=C/C(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C25H25NO5/c1-26(25(29)20-14-12-19(13-15-20)22-10-7-17-31-22)18-21-8-4-5-9-23(21)30-16-6-2-3-11-24(27)28/h3-5,7-15,17H,2,6,16,18H2,1H3,(H,27,28)/b11-3+
InChIKeyPRLUQZAEJIZRCO-QDEBKDIKSA-N
MW419.48 g/mol
LogP5.02
Rot. Bonds10

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

(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid (PubChem CID 121269382) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid.

Molecular Properties

Compound Name(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid
PubChem CID121269382
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid
SMILESCN(Cc1ccccc1OCCC/C=C/C(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C25H25NO5/c1-26(25(29)20-14-12-19(13-15-20)22-10-7-17-31-22)18-21-8-4-5-9-23(21)30-16-6-2-3-11-24(27)28/h3-5,7-15,17H,2,6,16,18H2,1H3,(H,27,28)/b11-3+
InChIKeyPRLUQZAEJIZRCO-QDEBKDIKSA-N
XLogP5.02
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.02
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'}

Analyze (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(5-(((5Z)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid
CID 5342077
6-[2-({cyclopropyl[4-(Furan-2-Yl)benzene-1-Carbonyl]amino}methyl)phenoxy]hexanoic Acid
CID 86281822
(E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid
CID 121269371
4-(5-Oxo-1,3,4,5-tetrahydro-2H-chromeno[3,4-c]pyridine-3-carbonyl)benzoic acid
CID 138393352
6-[2-({[4-(Furan-2-Yl)benzene-1-Carbonyl](Propan-2-Yl)amino}methyl)phenoxy]hexanoic Acid
CID 117629789
4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-N,N-diethylbenzamide
CID 44275619
6-[3-[[[4-(3-Acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 70694667
(E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 10432785
3-[3-[(3,5-Dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid
CID 66773671
4-[1-Benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid
CID 70558983
US10188627, Comparator Cmpd. 1
CID 117629817
Synthesis of (E)-6-(2-((4-(furan-2-yl)-N-methylbenzamido)methyl)phenoxy)-3-methylhex-2-enoic acid
CID 121269378

Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid?
The IUPAC name of (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid (CID 121269382) is (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid.
What is the SMILES notation for (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid?
The canonical SMILES for (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid is CN(Cc1ccccc1OCCC/C=C/C(=O)O)C(=O)c1ccc(-c2ccco2)cc1.
What is the InChIKey of (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid?
The InChIKey is PRLUQZAEJIZRCO-QDEBKDIKSA-N. The full InChI is InChI=1S/C25H25NO5/c1-26(25(29)20-14-12-19(13-15-20)22-10-7-17-31-22)18-21-8-4-5-9-23(21)30-16-6-2-3-11-24(27)28/h3-5,7-15,17H,2,6,16,18H2,1H3,(H,27,28)/b11-3+.
What are the key properties of (E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid?
(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]hex-2-enoic acid has a molecular weight of 419.48 g/mol, XLogP of 5.02, 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]hex-2-enoic acid is sourced from PubChem (CID 121269382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).