(E)-5-hydroxy-1-(1-methylpyrrol-2-yl)-7-[3-(2-pyridin-2-ylethoxy)phenyl]hept-1-en-3-one

C25H28N2O3 — CID 155000784

IUPAC(E)-5-hydroxy-1-(1-methylpyrrol-2-yl)-7-[3-(2-pyridin-2-ylethoxy)phenyl]hept-1-en-3-one
SMILESCn1cccc1/C=C/C(=O)CC(O)CCc1cccc(OCCc2ccccn2)c1
InChIInChI=1S/C25H28N2O3/c1-27-16-5-8-22(27)11-13-24(29)19-23(28)12-10-20-6-4-9-25(18-20)30-17-14-21-7-2-3-15-26-21/h2-9,11,13,15-16,18,23,28H,10,12,14,17,19H2,1H3/b13-11+
InChIKeyFLYSFZDNNVSSLW-ACCUITESSA-N
MW404.51 g/mol
LogP4.01
Rot. Bonds11

About (E)-5-hydroxy-1-(1-methylpyrrol-2-yl)-7-[3-(2-pyridin-2-ylethoxy)phenyl]hept-1-en-3-one

(E)-5-hydroxy-1-(1-methylpyrrol-2-yl)-7-[3-(2-pyridin-2-ylethoxy)phenyl]hept-1-en-3-one (PubChem CID 155000784) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (E)-5-hydroxy-1-(1-methylpyrrol-2-yl)-7-[3-(2-pyridin-2-ylethoxy)phenyl]hept-1-en-3-one.

Molecular Properties

Compound Name(E)-5-hydroxy-1-(1-methylpyrrol-2-yl)-7-[3-(2-pyridin-2-ylethoxy)phenyl]hept-1-en-3-one
PubChem CID155000784
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name(E)-5-hydroxy-1-(1-methylpyrrol-2-yl)-7-[3-(2-pyridin-2-ylethoxy)phenyl]hept-1-en-3-one
SMILESCn1cccc1/C=C/C(=O)CC(O)CCc1cccc(OCCc2ccccn2)c1
InChIInChI=1S/C25H28N2O3/c1-27-16-5-8-22(27)11-13-24(29)19-23(28)12-10-20-6-4-9-25(18-20)30-17-14-21-7-2-3-15-26-21/h2-9,11,13,15-16,18,23,28H,10,12,14,17,19H2,1H3/b13-11+
InChIKeyFLYSFZDNNVSSLW-ACCUITESSA-N
XLogP4.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione
CID 123681506
2-[2-[3-(chloromethyl)phenoxy]ethyl]pyridine
CID 60892629
(1R)-1-[3-(2-pyridin-2-ylethoxy)phenyl]ethanol
CID 78934011
(1R)-1-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]ethanol
CID 107720301
1-(3-propylphenyl)-3-pyridin-2-ylpropan-1-ol
CID 105131085
1-[3-(pyridin-2-ylmethoxy)phenyl]heptan-2-ol;hydrochloride
CID 21280485
1-(4-ethylphenyl)-4-pyridin-2-ylbutan-2-ol
CID 105080302
4-(3-methylphenyl)-1-pyridin-2-ylbutan-2-amine
CID 62367106
1-(1-methylimidazol-2-yl)-4-(3-methylphenyl)butan-2-ol
CID 105113610
2-[3-(aminomethyl)phenoxy]-N-methyl-N-(pyridin-2-ylmethyl)ethanamine
CID 43564723
2-pyridin-2-ylethyl 3-(3-aminophenoxy)propanoate
CID 61315045
ethane;2-[2-methyl-6-[[3-(2-pyridin-2-ylethoxy)phenoxy]methyl]phenoxy]acetic acid
CID 142024065

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-1-(1-methylpyrrol-2-yl)-7-[3-(2-pyridin-2-ylethoxy)phenyl]hept-1-en-3-one?
The IUPAC name of (E)-5-hydroxy-1-(1-methylpyrrol-2-yl)-7-[3-(2-pyridin-2-ylethoxy)phenyl]hept-1-en-3-one (CID 155000784) is (E)-5-hydroxy-1-(1-methylpyrrol-2-yl)-7-[3-(2-pyridin-2-ylethoxy)phenyl]hept-1-en-3-one.
What is the SMILES notation for (E)-5-hydroxy-1-(1-methylpyrrol-2-yl)-7-[3-(2-pyridin-2-ylethoxy)phenyl]hept-1-en-3-one?
The canonical SMILES for (E)-5-hydroxy-1-(1-methylpyrrol-2-yl)-7-[3-(2-pyridin-2-ylethoxy)phenyl]hept-1-en-3-one is Cn1cccc1/C=C/C(=O)CC(O)CCc1cccc(OCCc2ccccn2)c1.
What is the InChIKey of (E)-5-hydroxy-1-(1-methylpyrrol-2-yl)-7-[3-(2-pyridin-2-ylethoxy)phenyl]hept-1-en-3-one?
The InChIKey is FLYSFZDNNVSSLW-ACCUITESSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-27-16-5-8-22(27)11-13-24(29)19-23(28)12-10-20-6-4-9-25(18-20)30-17-14-21-7-2-3-15-26-21/h2-9,11,13,15-16,18,23,28H,10,12,14,17,19H2,1H3/b13-11+.
What are the key properties of (E)-5-hydroxy-1-(1-methylpyrrol-2-yl)-7-[3-(2-pyridin-2-ylethoxy)phenyl]hept-1-en-3-one?
(E)-5-hydroxy-1-(1-methylpyrrol-2-yl)-7-[3-(2-pyridin-2-ylethoxy)phenyl]hept-1-en-3-one has a molecular weight of 404.51 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-1-(1-methylpyrrol-2-yl)-7-[3-(2-pyridin-2-ylethoxy)phenyl]hept-1-en-3-one is sourced from PubChem (CID 155000784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).