(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one

C23H21NO4 — CID 58387279

IUPAC(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)Cc2cccc(OCc3ccncc3)c2)cc1O
InChIInChI=1S/C23H21NO4/c1-27-23-8-6-17(15-22(23)26)5-7-20(25)13-19-3-2-4-21(14-19)28-16-18-9-11-24-12-10-18/h2-12,14-15,26H,13,16H2,1H3/b7-5+
InChIKeyWVALLISKWZEZCA-FNORWQNLSA-N
MW375.42 g/mol
LogP4.20
Rot. Bonds8

About (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one

(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one (PubChem CID 58387279) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one
PubChem CID58387279
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)Cc2cccc(OCc3ccncc3)c2)cc1O
InChIInChI=1S/C23H21NO4/c1-27-23-8-6-17(15-22(23)26)5-7-20(25)13-19-3-2-4-21(14-19)28-16-18-9-11-24-12-10-18/h2-12,14-15,26H,13,16H2,1H3/b7-5+
InChIKeyWVALLISKWZEZCA-FNORWQNLSA-N
XLogP4.20
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.20
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

(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(3-phenylmethoxyphenyl)prop-2-enamide
CID 45376472
(E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one
CID 58387418
N-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 67338115
3-(3-hydroxy-4-methoxyphenyl)-2-methyl-N-(3-phenylmethoxyphenyl)prop-2-enamide
CID 91476700
(E)-3-[3-[(3-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033776
1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553890
(1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552536
1-(3-hydroxy-4-methoxyphenyl)-7-naphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 68550038
2-methoxy-5-(2-pyridin-4-ylethenyl)phenol
CID 54474523
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7946380
(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione
CID 68551455
(1E,6E)-1-(2,3-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68547475

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one (CID 58387279) is (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one is COc1ccc(/C=C/C(=O)Cc2cccc(OCc3ccncc3)c2)cc1O.
What is the InChIKey of (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one?
The InChIKey is WVALLISKWZEZCA-FNORWQNLSA-N. The full InChI is InChI=1S/C23H21NO4/c1-27-23-8-6-17(15-22(23)26)5-7-20(25)13-19-3-2-4-21(14-19)28-16-18-9-11-24-12-10-18/h2-12,14-15,26H,13,16H2,1H3/b7-5+.
What are the key properties of (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one?
(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one has a molecular weight of 375.42 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one is sourced from PubChem (CID 58387279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).