2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C16H21NO5 — CID 54335821

IUPAC2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOCCOCC(C#N)=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H21NO5/c1-18-5-6-22-11-13(10-17)7-12-8-14(19-2)16(21-4)15(9-12)20-3/h7-9H,5-6,11H2,1-4H3
InChIKeyTVJVHPOEKKROMM-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.28
Rot. Bonds9

About 2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 54335821) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID54335821
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOCCOCC(C#N)=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H21NO5/c1-18-5-6-22-11-13(10-17)7-12-8-14(19-2)16(21-4)15(9-12)20-3/h7-9H,5-6,11H2,1-4H3
InChIKeyTVJVHPOEKKROMM-UHFFFAOYSA-N
XLogP2.28
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
CID 141352384
3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
CID 70618102
(Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile
CID 70630051
2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 716077
3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid
CID 54539611
2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile
CID 102063982
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
CID 177431632
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5345651
N-(2-methoxyethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-amine
CID 79344316
(Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
CID 10823527
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7481192
benzyl (Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6388789

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 54335821) is 2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COCCOCC(C#N)=Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is TVJVHPOEKKROMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-18-5-6-22-11-13(10-17)7-12-8-14(19-2)16(21-4)15(9-12)20-3/h7-9H,5-6,11H2,1-4H3.
What are the key properties of 2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 307.35 g/mol, XLogP of 2.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 54335821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).