(Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide

C20H20N2O3 — CID 7317517

IUPAC(Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide
SMILESCc1ccc(OCCOc2ccccc2/C=C(/C#N)C(N)=O)cc1C
InChIInChI=1S/C20H20N2O3/c1-14-7-8-18(11-15(14)2)24-9-10-25-19-6-4-3-5-16(19)12-17(13-21)20(22)23/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23)/b17-12-
InChIKeyOABSQIKZXOMSMS-ATVHPVEESA-N
MW336.39 g/mol
LogP3.15
Rot. Bonds7

About (Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide

(Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide (PubChem CID 7317517) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide
PubChem CID7317517
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide
SMILESCc1ccc(OCCOc2ccccc2/C=C(/C#N)C(N)=O)cc1C
InChIInChI=1S/C20H20N2O3/c1-14-7-8-18(11-15(14)2)24-9-10-25-19-6-4-3-5-16(19)12-17(13-21)20(22)23/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23)/b17-12-
InChIKeyOABSQIKZXOMSMS-ATVHPVEESA-N
XLogP3.15
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
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

2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide
CID 2891310
(Z)-2-cyano-3-(2,4-dipropoxyphenyl)prop-2-enamide
CID 2364639
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
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993620
(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
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
2-cyano-3-[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987266
2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992705

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide (CID 7317517) is (Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide is Cc1ccc(OCCOc2ccccc2/C=C(/C#N)C(N)=O)cc1C.
What is the InChIKey of (Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide?
The InChIKey is OABSQIKZXOMSMS-ATVHPVEESA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14-7-8-18(11-15(14)2)24-9-10-25-19-6-4-3-5-16(19)12-17(13-21)20(22)23/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23)/b17-12-.
What are the key properties of (Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide?
(Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide has a molecular weight of 336.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 7317517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).