3-[3-chloro-5-(2-methoxyphenoxy)phenyl]prop-2-enenitrile

C16H12ClNO2 — CID 123437925

IUPAC3-[3-chloro-5-(2-methoxyphenoxy)phenyl]prop-2-enenitrile
SMILESCOc1ccccc1Oc1cc(Cl)cc(C=CC#N)c1
InChIInChI=1S/C16H12ClNO2/c1-19-15-6-2-3-7-16(15)20-14-10-12(5-4-8-18)9-13(17)11-14/h2-7,9-11H,1H3
InChIKeyACGPVDORCGPQOB-UHFFFAOYSA-N
MW285.73 g/mol
LogP4.68
Rot. Bonds4

About 3-[3-chloro-5-(2-methoxyphenoxy)phenyl]prop-2-enenitrile

3-[3-chloro-5-(2-methoxyphenoxy)phenyl]prop-2-enenitrile (PubChem CID 123437925) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[3-chloro-5-(2-methoxyphenoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-chloro-5-(2-methoxyphenoxy)phenyl]prop-2-enenitrile
PubChem CID123437925
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name3-[3-chloro-5-(2-methoxyphenoxy)phenyl]prop-2-enenitrile
SMILESCOc1ccccc1Oc1cc(Cl)cc(C=CC#N)c1
InChIInChI=1S/C16H12ClNO2/c1-19-15-6-2-3-7-16(15)20-14-10-12(5-4-8-18)9-13(17)11-14/h2-7,9-11H,1H3
InChIKeyACGPVDORCGPQOB-UHFFFAOYSA-N
XLogP4.68
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-(aminomethyl)-2-hydroxyphenoxy]-5-chlorophenyl]prop-2-enenitrile
CID 123463255
(E)-3-(3,5-dichlorophenyl)prop-2-enenitrile
CID 22629710
3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 76913713
1,3-dimethoxy-5-(2-methoxyphenoxy)benzene
CID 14020528
3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile
CID 68708370
3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 68959012
3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile
CID 169483342
3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 169484546
3-(4-amino-3-methoxyphenyl)prop-2-enenitrile
CID 76560017
3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile
CID 169484396
3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
(E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile
CID 82161059

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(2-methoxyphenoxy)phenyl]prop-2-enenitrile?
The IUPAC name of 3-[3-chloro-5-(2-methoxyphenoxy)phenyl]prop-2-enenitrile (CID 123437925) is 3-[3-chloro-5-(2-methoxyphenoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[3-chloro-5-(2-methoxyphenoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[3-chloro-5-(2-methoxyphenoxy)phenyl]prop-2-enenitrile is COc1ccccc1Oc1cc(Cl)cc(C=CC#N)c1.
What is the InChIKey of 3-[3-chloro-5-(2-methoxyphenoxy)phenyl]prop-2-enenitrile?
The InChIKey is ACGPVDORCGPQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-19-15-6-2-3-7-16(15)20-14-10-12(5-4-8-18)9-13(17)11-14/h2-7,9-11H,1H3.
What are the key properties of 3-[3-chloro-5-(2-methoxyphenoxy)phenyl]prop-2-enenitrile?
3-[3-chloro-5-(2-methoxyphenoxy)phenyl]prop-2-enenitrile has a molecular weight of 285.73 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(2-methoxyphenoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 123437925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).