(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]phenyl]prop-2-en-1-one

C21H21N3O4 — CID 54581700

IUPAC(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(-n3cc(C(C)(C)O)nn3)c2)cc1O
InChIInChI=1S/C21H21N3O4/c1-21(2,27)20-13-24(23-22-20)16-6-4-5-15(12-16)17(25)9-7-14-8-10-19(28-3)18(26)11-14/h4-13,26-27H,1-3H3/b9-7+
InChIKeyQVJQNACHOAYMML-VQHVLOKHSA-N
MW379.42 g/mol
LogP3.11
Rot. Bonds6

About (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]phenyl]prop-2-en-1-one

(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]phenyl]prop-2-en-1-one (PubChem CID 54581700) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]phenyl]prop-2-en-1-one
PubChem CID54581700
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(-n3cc(C(C)(C)O)nn3)c2)cc1O
InChIInChI=1S/C21H21N3O4/c1-21(2,27)20-13-24(23-22-20)16-6-4-5-15(12-16)17(25)9-7-14-8-10-19(28-3)18(26)11-14/h4-13,26-27H,1-3H3/b9-7+
InChIKeyQVJQNACHOAYMML-VQHVLOKHSA-N
XLogP3.11
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-1-pyridin-3-ylprop-2-en-1-one
CID 7946380
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814165
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
(E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 171352894
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 8727254
(Z)-3-(3-hydroxy-4-methoxyphenyl)-1-thiophen-3-ylprop-2-en-1-one
CID 97462584
2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 7598215
1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553890
(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171
2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 75459133
(1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552536
sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 66849635

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]phenyl]prop-2-en-1-one (CID 54581700) is (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(-n3cc(C(C)(C)O)nn3)c2)cc1O.
What is the InChIKey of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]phenyl]prop-2-en-1-one?
The InChIKey is QVJQNACHOAYMML-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-21(2,27)20-13-24(23-22-20)16-6-4-5-15(12-16)17(25)9-7-14-8-10-19(28-3)18(26)11-14/h4-13,26-27H,1-3H3/b9-7+.
What are the key properties of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]phenyl]prop-2-en-1-one?
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]phenyl]prop-2-en-1-one has a molecular weight of 379.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 54581700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).