3-hydroxy-1-[3-(4-methoxyphenoxy)furan-2-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-en-1-one

C22H17N3O5 — CID 174449262

IUPAC3-hydroxy-1-[3-(4-methoxyphenoxy)furan-2-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(Oc2ccoc2C(=O)C=C(O)c2ccccc2-c2ncn[nH]2)cc1
InChIInChI=1S/C22H17N3O5/c1-28-14-6-8-15(9-7-14)30-20-10-11-29-21(20)19(27)12-18(26)16-4-2-3-5-17(16)22-23-13-24-25-22/h2-13,26H,1H3,(H,23,24,25)
InChIKeyBIKXZLNMWAWIMF-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.65
Rot. Bonds7

About 3-hydroxy-1-[3-(4-methoxyphenoxy)furan-2-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-en-1-one

3-hydroxy-1-[3-(4-methoxyphenoxy)furan-2-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-en-1-one (PubChem CID 174449262) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is 3-hydroxy-1-[3-(4-methoxyphenoxy)furan-2-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[3-(4-methoxyphenoxy)furan-2-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-en-1-one
PubChem CID174449262
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name3-hydroxy-1-[3-(4-methoxyphenoxy)furan-2-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(Oc2ccoc2C(=O)C=C(O)c2ccccc2-c2ncn[nH]2)cc1
InChIInChI=1S/C22H17N3O5/c1-28-14-6-8-15(9-7-14)30-20-10-11-29-21(20)19(27)12-18(26)16-4-2-3-5-17(16)22-23-13-24-25-22/h2-13,26H,1H3,(H,23,24,25)
InChIKeyBIKXZLNMWAWIMF-UHFFFAOYSA-N
XLogP4.65
TPSA110.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-1-[3-(3-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140574
3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138965
3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139946
(Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid
CID 69139515
methyl 2-phenoxy-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate
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5-(2-phenylphenyl)-1H-1,2,4-triazole
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[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 131901774
N-(2-indol-1-ylethyl)-N-methyl-2-(1H-1,2,4-triazol-5-yl)benzamide
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3-hydroxy-1-(6-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one
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N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[3-(4-methoxyphenoxy)furan-2-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-hydroxy-1-[3-(4-methoxyphenoxy)furan-2-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-en-1-one (CID 174449262) is 3-hydroxy-1-[3-(4-methoxyphenoxy)furan-2-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1-[3-(4-methoxyphenoxy)furan-2-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-[3-(4-methoxyphenoxy)furan-2-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-en-1-one is COc1ccc(Oc2ccoc2C(=O)C=C(O)c2ccccc2-c2ncn[nH]2)cc1.
What is the InChIKey of 3-hydroxy-1-[3-(4-methoxyphenoxy)furan-2-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-en-1-one?
The InChIKey is BIKXZLNMWAWIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-28-14-6-8-15(9-7-14)30-20-10-11-29-21(20)19(27)12-18(26)16-4-2-3-5-17(16)22-23-13-24-25-22/h2-13,26H,1H3,(H,23,24,25).
What are the key properties of 3-hydroxy-1-[3-(4-methoxyphenoxy)furan-2-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-en-1-one?
3-hydroxy-1-[3-(4-methoxyphenoxy)furan-2-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-en-1-one has a molecular weight of 403.39 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[3-(4-methoxyphenoxy)furan-2-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 174449262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).