3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile

C20H20ClNO2 — CID 3366719

IUPAC3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile
SMILESCCC(C)Oc1ccc(C=C(C#N)c2ccccc2Cl)cc1OC
InChIInChI=1S/C20H20ClNO2/c1-4-14(2)24-19-10-9-15(12-20(19)23-3)11-16(13-22)17-7-5-6-8-18(17)21/h5-12,14H,4H2,1-3H3
InChIKeySIZJKSZOGQEVDV-UHFFFAOYSA-N
MW341.84 g/mol
LogP5.59
Rot. Bonds6

About 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile

3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile (PubChem CID 3366719) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile
PubChem CID3366719
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile
SMILESCCC(C)Oc1ccc(C=C(C#N)c2ccccc2Cl)cc1OC
InChIInChI=1S/C20H20ClNO2/c1-4-14(2)24-19-10-9-15(12-20(19)23-3)11-16(13-22)17-7-5-6-8-18(17)21/h5-12,14H,4H2,1-3H3
InChIKeySIZJKSZOGQEVDV-UHFFFAOYSA-N
XLogP5.59
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.84
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 4276281
2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5133631
2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 3466103
3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3969045
4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate
CID 2239101
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3-methylbutanoate
CID 39114154
3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3457361
2-[2-chloro-4-[2-(2-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]acetic acid
CID 3445241
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-chloro-6-fluorobenzoate
CID 39114418
(E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549123
3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 4313137
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374846

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile (CID 3366719) is 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile is CCC(C)Oc1ccc(C=C(C#N)c2ccccc2Cl)cc1OC.
What is the InChIKey of 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile?
The InChIKey is SIZJKSZOGQEVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2/c1-4-14(2)24-19-10-9-15(12-20(19)23-3)11-16(13-22)17-7-5-6-8-18(17)21/h5-12,14H,4H2,1-3H3.
What are the key properties of 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile?
3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile has a molecular weight of 341.84 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3366719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).