4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile

C19H19NO3 — CID 129391063

IUPAC4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile
SMILESC=CC[C@H](Oc1ccc(OC)c(OC)c1)c1ccc(C#N)cc1
InChIInChI=1S/C19H19NO3/c1-4-5-17(15-8-6-14(13-20)7-9-15)23-16-10-11-18(21-2)19(12-16)22-3/h4,6-12,17H,1,5H2,2-3H3/t17-/m0/s1
InChIKeySYAWRASEPRCUOI-KRWDZBQOSA-N
MW309.37 g/mol
LogP4.27
Rot. Bonds7

About 4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile

4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile (PubChem CID 129391063) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile
PubChem CID129391063
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile
SMILESC=CC[C@H](Oc1ccc(OC)c(OC)c1)c1ccc(C#N)cc1
InChIInChI=1S/C19H19NO3/c1-4-5-17(15-8-6-14(13-20)7-9-15)23-16-10-11-18(21-2)19(12-16)22-3/h4,6-12,17H,1,5H2,2-3H3/t17-/m0/s1
InChIKeySYAWRASEPRCUOI-KRWDZBQOSA-N
XLogP4.27
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-trimethylsilyloxybut-3-enyl)benzonitrile
CID 132540414
4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791
4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile
CID 22235385
N-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide
CID 18541056
(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine
CID 11521312
4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile
CID 43506373
3-ethenoxy-4-methoxybenzonitrile
CID 45091196
3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 45432859
2-[8-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 139987426
(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 10871981
1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 11035669
(4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate
CID 8868983

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile?
The IUPAC name of 4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile (CID 129391063) is 4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile.
What is the SMILES notation for 4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile?
The canonical SMILES for 4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile is C=CC[C@H](Oc1ccc(OC)c(OC)c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile?
The InChIKey is SYAWRASEPRCUOI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19NO3/c1-4-5-17(15-8-6-14(13-20)7-9-15)23-16-10-11-18(21-2)19(12-16)22-3/h4,6-12,17H,1,5H2,2-3H3/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile?
4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile has a molecular weight of 309.37 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile is sourced from PubChem (CID 129391063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).