(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide

C25H22N2O3 — CID 171616672

IUPAC(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(N)=O)ccc1OCc1cccc(-c2ccccc2)c1C
InChIInChI=1S/C25H22N2O3/c1-17-20(9-6-10-22(17)19-7-4-3-5-8-19)16-30-23-12-11-18(14-24(23)29-2)13-21(15-26)25(27)28/h3-14H,16H2,1-2H3,(H2,27,28)/b21-13+
InChIKeySNWUVVDIULBVLF-FYJGNVAPSA-N
MW398.46 g/mol
LogP4.64
Rot. Bonds7

About (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide

(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 171616672) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide
PubChem CID171616672
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(N)=O)ccc1OCc1cccc(-c2ccccc2)c1C
InChIInChI=1S/C25H22N2O3/c1-17-20(9-6-10-22(17)19-7-4-3-5-8-19)16-30-23-12-11-18(14-24(23)29-2)13-21(15-26)25(27)28/h3-14H,16H2,1-2H3,(H2,27,28)/b21-13+
InChIKeySNWUVVDIULBVLF-FYJGNVAPSA-N
XLogP4.64
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 171616665
2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 3518624
2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
CID 71424089
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034
(2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 90643272
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149
methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
CID 2683302
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate
CID 19180031
(Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170912672

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide (CID 171616672) is (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide is COc1cc(/C=C(\C#N)C(N)=O)ccc1OCc1cccc(-c2ccccc2)c1C.
What is the InChIKey of (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is SNWUVVDIULBVLF-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-17-20(9-6-10-22(17)19-7-4-3-5-8-19)16-30-23-12-11-18(14-24(23)29-2)13-21(15-26)25(27)28/h3-14H,16H2,1-2H3,(H2,27,28)/b21-13+.
What are the key properties of (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide?
(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 398.46 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 171616672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).