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

C29H25NO4 — CID 46204896

IUPAC4-[2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
SMILESCOc1cccc(/C=C/c2oc3ccccc3c(=O)c2-c2ccc(C#N)cc2)c1OCC(C)C
InChIInChI=1S/C29H25NO4/c1-19(2)18-33-29-22(7-6-10-26(29)32-3)15-16-25-27(21-13-11-20(17-30)12-14-21)28(31)23-8-4-5-9-24(23)34-25/h4-16,19H,18H2,1-3H3/b16-15+
InChIKeyYHBFGHZTIQBCQI-FOCLMDBBSA-N
MW451.52 g/mol
LogP6.55
Rot. Bonds7

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

4-[2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile (PubChem CID 46204896) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-[2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
PubChem CID46204896
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Name4-[2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
SMILESCOc1cccc(/C=C/c2oc3ccccc3c(=O)c2-c2ccc(C#N)cc2)c1OCC(C)C
InChIInChI=1S/C29H25NO4/c1-19(2)18-33-29-22(7-6-10-26(29)32-3)15-16-25-27(21-13-11-20(17-30)12-14-21)28(31)23-8-4-5-9-24(23)34-25/h4-16,19H,18H2,1-3H3/b16-15+
InChIKeyYHBFGHZTIQBCQI-FOCLMDBBSA-N
XLogP6.55
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 56.55
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-(2-methylpropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile?
The IUPAC name of 4-[2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile (CID 46204896) is 4-[2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile?
The canonical SMILES for 4-[2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile is COc1cccc(/C=C/c2oc3ccccc3c(=O)c2-c2ccc(C#N)cc2)c1OCC(C)C.
What is the InChIKey of 4-[2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile?
The InChIKey is YHBFGHZTIQBCQI-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H25NO4/c1-19(2)18-33-29-22(7-6-10-26(29)32-3)15-16-25-27(21-13-11-20(17-30)12-14-21)28(31)23-8-4-5-9-24(23)34-25/h4-16,19H,18H2,1-3H3/b16-15+.
What are the key properties of 4-[2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile?
4-[2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile has a molecular weight of 451.52 g/mol, XLogP of 6.55, 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-(2-methylpropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile is sourced from PubChem (CID 46204896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).