(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile

C20H21NO2 — CID 21374846

IUPAC(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc(C)cc2)ccc1OC(C)C
InChIInChI=1S/C20H21NO2/c1-14(2)23-19-10-7-16(12-20(19)22-4)11-18(13-21)17-8-5-15(3)6-9-17/h5-12,14H,1-4H3/b18-11-
InChIKeyQHORVTRIEUGXOL-WQRHYEAKSA-N
MW307.39 g/mol
LogP4.86
Rot. Bonds5

About (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile

(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 21374846) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID21374846
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc(C)cc2)ccc1OC(C)C
InChIInChI=1S/C20H21NO2/c1-14(2)23-19-10-7-16(12-20(19)22-4)11-18(13-21)17-8-5-15(3)6-9-17/h5-12,14H,1-4H3/b18-11-
InChIKeyQHORVTRIEUGXOL-WQRHYEAKSA-N
XLogP4.86
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.86
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-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3543132
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374752
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954780
2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 716077
2-[4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-2-methoxyphenoxy]acetamide
CID 955026
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
(Z)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 22305582
(2S)-2-[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenoxy]propanoic acid
CID 126026939
(Z)-2-(4-chlorophenyl)-3-(3-chloro-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 2202448
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529297
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4806151

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile (CID 21374846) is (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2ccc(C)cc2)ccc1OC(C)C.
What is the InChIKey of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is QHORVTRIEUGXOL-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H21NO2/c1-14(2)23-19-10-7-16(12-20(19)22-4)11-18(13-21)17-8-5-15(3)6-9-17/h5-12,14H,1-4H3/b18-11-.
What are the key properties of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 307.39 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21374846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).