4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile

C28H20F3NO4 — CID 46205221

IUPAC4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
SMILESCOc1cccc(/C=C/c2oc3ccccc3c(=O)c2-c2ccc(C#N)cc2)c1OCCC(F)(F)F
InChIInChI=1S/C28H20F3NO4/c1-34-24-8-4-5-20(27(24)35-16-15-28(29,30)31)13-14-23-25(19-11-9-18(17-32)10-12-19)26(33)21-6-2-3-7-22(21)36-23/h2-14H,15-16H2,1H3/b14-13+
InChIKeyJZIRFCYKAFHNPN-BUHFOSPRSA-N
MW491.47 g/mol
LogP6.84
Rot. Bonds7

About 4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile

4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile (PubChem CID 46205221) has the molecular formula C28H20F3NO4 and a molecular weight of 491.47 g/mol. Its IUPAC name is 4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
PubChem CID46205221
Molecular FormulaC28H20F3NO4
Molecular Weight491.47 g/mol
Exact Mass491.13
IUPAC Name4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
SMILESCOc1cccc(/C=C/c2oc3ccccc3c(=O)c2-c2ccc(C#N)cc2)c1OCCC(F)(F)F
InChIInChI=1S/C28H20F3NO4/c1-34-24-8-4-5-20(27(24)35-16-15-28(29,30)31)13-14-23-25(19-11-9-18(17-32)10-12-19)26(33)21-6-2-3-7-22(21)36-23/h2-14H,15-16H2,1H3/b14-13+
InChIKeyJZIRFCYKAFHNPN-BUHFOSPRSA-N
XLogP6.84
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile?
The IUPAC name of 4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile (CID 46205221) is 4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile?
The canonical SMILES for 4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile is COc1cccc(/C=C/c2oc3ccccc3c(=O)c2-c2ccc(C#N)cc2)c1OCCC(F)(F)F.
What is the InChIKey of 4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile?
The InChIKey is JZIRFCYKAFHNPN-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H20F3NO4/c1-34-24-8-4-5-20(27(24)35-16-15-28(29,30)31)13-14-23-25(19-11-9-18(17-32)10-12-19)26(33)21-6-2-3-7-22(21)36-23/h2-14H,15-16H2,1H3/b14-13+.
What are the key properties of 4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile?
4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile has a molecular weight of 491.47 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile is sourced from PubChem (CID 46205221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).