(E)-2-cyano-3-(7-methoxy-2H-chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C21H15F3N2O3 — CID 24604430

IUPAC(E)-2-cyano-3-(7-methoxy-2H-chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc2c(c1)OCC(/C=C(\C#N)C(=O)Nc1cccc(C(F)(F)F)c1)=C2
InChIInChI=1S/C21H15F3N2O3/c1-28-18-6-5-14-7-13(12-29-19(14)10-18)8-15(11-25)20(27)26-17-4-2-3-16(9-17)21(22,23)24/h2-10H,12H2,1H3,(H,26,27)/b15-8+
InChIKeyULARDPOGAGTSQA-OVCLIPMQSA-N
MW400.36 g/mol
LogP4.58
Rot. Bonds4

About (E)-2-cyano-3-(7-methoxy-2H-chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-3-(7-methoxy-2H-chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 24604430) has the molecular formula C21H15F3N2O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is (E)-2-cyano-3-(7-methoxy-2H-chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(7-methoxy-2H-chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID24604430
Molecular FormulaC21H15F3N2O3
Molecular Weight400.36 g/mol
Exact Mass400.10
IUPAC Name(E)-2-cyano-3-(7-methoxy-2H-chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc2c(c1)OCC(/C=C(\C#N)C(=O)Nc1cccc(C(F)(F)F)c1)=C2
InChIInChI=1S/C21H15F3N2O3/c1-28-18-6-5-14-7-13(12-29-19(14)10-18)8-15(11-25)20(27)26-17-4-2-3-16(9-17)21(22,23)24/h2-10H,12H2,1H3,(H,26,27)/b15-8+
InChIKeyULARDPOGAGTSQA-OVCLIPMQSA-N
XLogP4.58
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.58
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

2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 4861887
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
(Z)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 124652758
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99913754
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 126235573
3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5124565
(E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863333
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
(Z)-2-cyano-3-(dipropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826338
2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4098860
2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 76871106
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2130619

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(7-methoxy-2H-chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(7-methoxy-2H-chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 24604430) is (E)-2-cyano-3-(7-methoxy-2H-chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(7-methoxy-2H-chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(7-methoxy-2H-chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is COc1ccc2c(c1)OCC(/C=C(\C#N)C(=O)Nc1cccc(C(F)(F)F)c1)=C2.
What is the InChIKey of (E)-2-cyano-3-(7-methoxy-2H-chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ULARDPOGAGTSQA-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H15F3N2O3/c1-28-18-6-5-14-7-13(12-29-19(14)10-18)8-15(11-25)20(27)26-17-4-2-3-16(9-17)21(22,23)24/h2-10H,12H2,1H3,(H,26,27)/b15-8+.
What are the key properties of (E)-2-cyano-3-(7-methoxy-2H-chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-(7-methoxy-2H-chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 400.36 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(7-methoxy-2H-chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 24604430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).