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

C21H23NO6 — CID 10317916

IUPAC3,3-bis(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C(=CC#N)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C21H23NO6/c1-23-16-9-13(10-17(24-2)20(16)27-5)15(7-8-22)14-11-18(25-3)21(28-6)19(12-14)26-4/h7,9-12H,1-6H3
InChIKeyFRUSWTFAJIAFQZ-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.69
Rot. Bonds8

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

3,3-bis(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 10317916) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3,3-bis(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3,3-bis(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID10317916
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name3,3-bis(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C(=CC#N)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C21H23NO6/c1-23-16-9-13(10-17(24-2)20(16)27-5)15(7-8-22)14-11-18(25-3)21(28-6)19(12-14)26-4/h7,9-12H,1-6H3
InChIKeyFRUSWTFAJIAFQZ-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3,3-bis(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 10317916) is 3,3-bis(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3,3-bis(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3,3-bis(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(C(=CC#N)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 3,3-bis(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is FRUSWTFAJIAFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-23-16-9-13(10-17(24-2)20(16)27-5)15(7-8-22)14-11-18(25-3)21(28-6)19(12-14)26-4/h7,9-12H,1-6H3.
What are the key properties of 3,3-bis(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
3,3-bis(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 385.42 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 10317916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).