2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide

C21H22N2O4 — CID 2891310

IUPAC2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide
SMILESCc1ccc(OCCOCCOc2ccccc2C=C(C#N)C(N)=O)cc1
InChIInChI=1S/C21H22N2O4/c1-16-6-8-19(9-7-16)26-12-10-25-11-13-27-20-5-3-2-4-17(20)14-18(15-22)21(23)24/h2-9,14H,10-13H2,1H3,(H2,23,24)
InChIKeyODMCAESJAYHBAI-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.86
Rot. Bonds10

About 2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide

2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide (PubChem CID 2891310) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide
PubChem CID2891310
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide
SMILESCc1ccc(OCCOCCOc2ccccc2C=C(C#N)C(N)=O)cc1
InChIInChI=1S/C21H22N2O4/c1-16-6-8-19(9-7-16)26-12-10-25-11-13-27-20-5-3-2-4-17(20)14-18(15-22)21(23)24/h2-9,14H,10-13H2,1H3,(H2,23,24)
InChIKeyODMCAESJAYHBAI-UHFFFAOYSA-N
XLogP2.86
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 7317517
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984483
methyl 2-[2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
CID 71669942
(E)-2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6245005
2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 5001447
(Z)-2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 827847
2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992705
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
(Z)-2-cyano-3-(2,4-dipropoxyphenyl)prop-2-enamide
CID 2364639
(E)-2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 75407846
2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 71997113

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide (CID 2891310) is 2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide is Cc1ccc(OCCOCCOc2ccccc2C=C(C#N)C(N)=O)cc1.
What is the InChIKey of 2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide?
The InChIKey is ODMCAESJAYHBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-16-6-8-19(9-7-16)26-12-10-25-11-13-27-20-5-3-2-4-17(20)14-18(15-22)21(23)24/h2-9,14H,10-13H2,1H3,(H2,23,24).
What are the key properties of 2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide?
2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide has a molecular weight of 366.42 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 2891310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).