(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C19H17NO4 — CID 5345651

IUPAC(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C19H17NO4/c1-22-16-10-13(11-17(23-2)19(16)24-3)9-15(12-20)18(21)14-7-5-4-6-8-14/h4-11H,1-3H3/b15-9+
InChIKeyUOUFHXICGIKHAK-OQLLNIDSSA-N
MW323.35 g/mol
LogP3.50
Rot. Bonds6

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

(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 5345651) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID5345651
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C19H17NO4/c1-22-16-10-13(11-17(23-2)19(16)24-3)9-15(12-20)18(21)14-7-5-4-6-8-14/h4-11H,1-3H3/b15-9+
InChIKeyUOUFHXICGIKHAK-OQLLNIDSSA-N
XLogP3.50
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828924
benzyl (Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6388789
benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6211755
(E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 21381900
(Z)-2-benzoyl-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 74766270
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872
(E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 21381978
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 21381862
(E)-3-[5-[2-cyano-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-methoxyphenyl]-N-hydroxyprop-2-enamide
CID 175692574
2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile
CID 4995240
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 5345651) is (E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of (E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is UOUFHXICGIKHAK-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H17NO4/c1-22-16-10-13(11-17(23-2)19(16)24-3)9-15(12-20)18(21)14-7-5-4-6-8-14/h4-11H,1-3H3/b15-9+.
What are the key properties of (E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 323.35 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 5345651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).