(E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile

C21H23NO6 — CID 59044578

IUPAC(E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2ccc(OC)c(OC)c2OC)c(OC)c1OC
InChIInChI=1S/C21H23NO6/c1-23-16-9-7-13(18(25-3)20(16)27-5)11-14(12-22)15-8-10-17(24-2)21(28-6)19(15)26-4/h7-11H,1-6H3/b14-11-
InChIKeyQFNIRZADHDNJSW-KAMYIIQDSA-N
MW385.42 g/mol
LogP3.80
Rot. Bonds8

About (E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile

(E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 59044578) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is (E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile
PubChem CID59044578
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name(E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2ccc(OC)c(OC)c2OC)c(OC)c1OC
InChIInChI=1S/C21H23NO6/c1-23-16-9-7-13(18(25-3)20(16)27-5)11-14(12-22)15-8-10-17(24-2)21(28-6)19(15)26-4/h7-11H,1-6H3/b14-11-
InChIKeyQFNIRZADHDNJSW-KAMYIIQDSA-N
XLogP3.80
TPSA79.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 88796286
(E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 70281149
(Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 8855410
(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 124548559
(E)-2-cyano-N,N-dimethyl-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 102471104
2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 2975737
(E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 912018
(E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
CID 961888
3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 67201767
1-(2,2-diphenylethenyl)-2,3,4-trimethoxybenzene
CID 71322184
3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one
CID 73015707
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 8865972

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile (CID 59044578) is (E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(/C#N)c2ccc(OC)c(OC)c2OC)c(OC)c1OC.
What is the InChIKey of (E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is QFNIRZADHDNJSW-KAMYIIQDSA-N. The full InChI is InChI=1S/C21H23NO6/c1-23-16-9-7-13(18(25-3)20(16)27-5)11-14(12-22)15-8-10-17(24-2)21(28-6)19(15)26-4/h7-11H,1-6H3/b14-11-.
What are the key properties of (E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
(E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 385.42 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 59044578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).