2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile

C16H14ClNO3 — CID 79095982

IUPAC2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile
SMILESCCc1ccc(C(=O)C(C#N)c2cc(Cl)ccc2OC)o1
InChIInChI=1S/C16H14ClNO3/c1-3-11-5-7-15(21-11)16(19)13(9-18)12-8-10(17)4-6-14(12)20-2/h4-8,13H,3H2,1-2H3
InChIKeyGUUUIHYTDPPUGQ-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.99
Rot. Bonds5

About 2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile

2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile (PubChem CID 79095982) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile
PubChem CID79095982
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile
SMILESCCc1ccc(C(=O)C(C#N)c2cc(Cl)ccc2OC)o1
InChIInChI=1S/C16H14ClNO3/c1-3-11-5-7-15(21-11)16(19)13(9-18)12-8-10(17)4-6-14(12)20-2/h4-8,13H,3H2,1-2H3
InChIKeyGUUUIHYTDPPUGQ-UHFFFAOYSA-N
XLogP3.99
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477472
2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile
CID 114752863
2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile
CID 79693963
(5-chloro-2-methoxyphenyl)-(5-ethylfuran-2-yl)methanamine
CID 55061748
3-(4-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43334300
3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
CID 79978510
1-(5-chloro-2-methoxyphenyl)-1-(5-ethylfuran-2-yl)-N-methylmethanamine
CID 62346399
3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 106687432
3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43334299
3-amino-2-(5-chloro-2-methoxyphenyl)-1-(5-ethylfuran-2-yl)propan-1-ol
CID 79086034
2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile
CID 82083990
5-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]furan-2-carboxylic acid
CID 106947326

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile (CID 79095982) is 2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile is CCc1ccc(C(=O)C(C#N)c2cc(Cl)ccc2OC)o1.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile?
The InChIKey is GUUUIHYTDPPUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-3-11-5-7-15(21-11)16(19)13(9-18)12-8-10(17)4-6-14(12)20-2/h4-8,13H,3H2,1-2H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile?
2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile has a molecular weight of 303.75 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 79095982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).