3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid

C28H27N3O3 — CID 70109686

IUPAC3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid
SMILESCN(CCOc1ccc(Cc2[nH]cc(-c3ccccc3)c2C=CC(=O)O)cc1)c1ccccn1
InChIInChI=1S/C28H27N3O3/c1-31(27-9-5-6-16-29-27)17-18-34-23-12-10-21(11-13-23)19-26-24(14-15-28(32)33)25(20-30-26)22-7-3-2-4-8-22/h2-16,20,30H,17-19H2,1H3,(H,32,33)
InChIKeyVRZKJCIJLCQQSY-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.28
Rot. Bonds10

About 3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid

3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid (PubChem CID 70109686) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid
PubChem CID70109686
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid
SMILESCN(CCOc1ccc(Cc2[nH]cc(-c3ccccc3)c2C=CC(=O)O)cc1)c1ccccn1
InChIInChI=1S/C28H27N3O3/c1-31(27-9-5-6-16-29-27)17-18-34-23-12-10-21(11-13-23)19-26-24(14-15-28(32)33)25(20-30-26)22-7-3-2-4-8-22/h2-16,20,30H,17-19H2,1H3,(H,32,33)
InChIKeyVRZKJCIJLCQQSY-UHFFFAOYSA-N
XLogP5.28
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 6537720
3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid
CID 23362224
but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;propanedioic acid
CID 173120010
S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate
CID 89097684
but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 173164688
methyl 2-methoxy-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoate
CID 18794800
N,N-dimethyl-4-[2-[methyl(pyridin-2-yl)amino]ethoxy]benzenesulfonamide
CID 75375799
ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate
CID 11315503
(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
CID 70229851
(Z)-but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41S,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53S,54S,55R,56R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
CID 25077755
(Z)-N-methanethioyl-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-methylsulfanylprop-2-enamide
CID 143214890
4-[2-[pyridin-2-yl(trideuteriomethyl)amino]ethoxy]benzaldehyde
CID 46782305

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid (CID 70109686) is 3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid is CN(CCOc1ccc(Cc2[nH]cc(-c3ccccc3)c2C=CC(=O)O)cc1)c1ccccn1.
What is the InChIKey of 3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid?
The InChIKey is VRZKJCIJLCQQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-31(27-9-5-6-16-29-27)17-18-34-23-12-10-21(11-13-23)19-26-24(14-15-28(32)33)25(20-30-26)22-7-3-2-4-8-22/h2-16,20,30H,17-19H2,1H3,(H,32,33).
What are the key properties of 3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid?
3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid has a molecular weight of 453.54 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-4-phenyl-1H-pyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 70109686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).