2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile

C19H17NO3 — CID 76888719

IUPAC2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile
SMILESCOCCOc1cccc(C=C(C#N)C(=O)c2ccccc2)c1
InChIInChI=1S/C19H17NO3/c1-22-10-11-23-18-9-5-6-15(13-18)12-17(14-20)19(21)16-7-3-2-4-8-16/h2-9,12-13H,10-11H2,1H3
InChIKeyLZSPLBODHVSBGE-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.50
Rot. Bonds7

About 2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile

2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile (PubChem CID 76888719) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile
PubChem CID76888719
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile
SMILESCOCCOc1cccc(C=C(C#N)C(=O)c2ccccc2)c1
InChIInChI=1S/C19H17NO3/c1-22-10-11-23-18-9-5-6-15(13-18)12-17(14-20)19(21)16-7-3-2-4-8-16/h2-9,12-13H,10-11H2,1H3
InChIKeyLZSPLBODHVSBGE-UHFFFAOYSA-N
XLogP3.50
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid
CID 20985500
2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 2623270
2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685540
2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984275
ethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55838706
[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate
CID 94844498
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
(E)-2-cyano-3-(3-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124625870
(E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 21381550
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile?
The IUPAC name of 2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile (CID 76888719) is 2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile is COCCOc1cccc(C=C(C#N)C(=O)c2ccccc2)c1.
What is the InChIKey of 2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile?
The InChIKey is LZSPLBODHVSBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-22-10-11-23-18-9-5-6-15(13-18)12-17(14-20)19(21)16-7-3-2-4-8-16/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile?
2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile has a molecular weight of 307.35 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 76888719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).