3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile

C18H16ClNO2 — CID 3320055

IUPAC3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
SMILESCCOc1cc(C=CC#N)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO2/c1-2-21-18-12-14(4-3-11-20)7-10-17(18)22-13-15-5-8-16(19)9-6-15/h3-10,12H,2,13H2,1H3
InChIKeyRQQOQBKEXPONEX-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.85
Rot. Bonds6

About 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile

3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile (PubChem CID 3320055) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
PubChem CID3320055
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
SMILESCCOc1cc(C=CC#N)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO2/c1-2-21-18-12-14(4-3-11-20)7-10-17(18)22-13-15-5-8-16(19)9-6-15/h3-10,12H,2,13H2,1H3
InChIKeyRQQOQBKEXPONEX-UHFFFAOYSA-N
XLogP4.85
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.85
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

methyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoate
CID 91689933
(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 82161335
3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 6092087
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600090
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 2203321
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate
CID 2203320
4-[2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 3983551
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 21381865
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-ethoxybenzene
CID 43324667
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396639
1-ethoxy-2-phenylmethoxy-4-[(E)-prop-1-enyl]benzene
CID 90367929

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile (CID 3320055) is 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile is CCOc1cc(C=CC#N)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile?
The InChIKey is RQQOQBKEXPONEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-2-21-18-12-14(4-3-11-20)7-10-17(18)22-13-15-5-8-16(19)9-6-15/h3-10,12H,2,13H2,1H3.
What are the key properties of 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile?
3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile has a molecular weight of 313.78 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 3320055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).