3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile

C20H18N2O3 — CID 147963463

IUPAC3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile
SMILESC=CC(=O)N1CC(Oc2cc(C#N)cc(-c3ccccc3OC)c2)C1
InChIInChI=1S/C20H18N2O3/c1-3-20(23)22-12-17(13-22)25-16-9-14(11-21)8-15(10-16)18-6-4-5-7-19(18)24-2/h3-10,17H,1,12-13H2,2H3
InChIKeyIPXXADGNPREQDZ-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.01
Rot. Bonds5

About 3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile

3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile (PubChem CID 147963463) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile
PubChem CID147963463
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile
SMILESC=CC(=O)N1CC(Oc2cc(C#N)cc(-c3ccccc3OC)c2)C1
InChIInChI=1S/C20H18N2O3/c1-3-20(23)22-12-17(13-22)25-16-9-14(11-21)8-15(10-16)18-6-4-5-7-19(18)24-2/h3-10,17H,1,12-13H2,2H3
InChIKeyIPXXADGNPREQDZ-UHFFFAOYSA-N
XLogP3.01
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile
CID 147621051
3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile
CID 159360922
1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587243
3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990900
[3-(3-methoxyphenoxy)azetidin-1-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 131920038
tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]azetidine-1-carboxylate
CID 154587218
1-[4-[4-chloro-3-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-(4-chloro-3-phenylphenoxy)piperidin-1-yl]prop-2-en-1-one;N,N-dimethyl-3-(1-prop-2-enoylpiperidin-4-yl)oxybenzamide;1-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-(3-methoxy-5-phenylphenoxy)piperidin-1-yl]prop-2-en-1-one;4-[3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile
CID 157078634
1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one
CID 170199428
3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 172989952
3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile
CID 153207331
3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 89480712
2-[1-[3-(2-methoxyphenyl)-1-methylpyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252461

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile?
The IUPAC name of 3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile (CID 147963463) is 3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile.
What is the SMILES notation for 3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile?
The canonical SMILES for 3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile is C=CC(=O)N1CC(Oc2cc(C#N)cc(-c3ccccc3OC)c2)C1.
What is the InChIKey of 3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile?
The InChIKey is IPXXADGNPREQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-3-20(23)22-12-17(13-22)25-16-9-14(11-21)8-15(10-16)18-6-4-5-7-19(18)24-2/h3-10,17H,1,12-13H2,2H3.
What are the key properties of 3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile?
3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile has a molecular weight of 334.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile is sourced from PubChem (CID 147963463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).