4-[2-[2-[2-(cyclopropylmethoxy)-3-hydroxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile

C28H21NO4 — CID 67417467

IUPAC4-[2-[2-[2-(cyclopropylmethoxy)-3-hydroxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(C=Cc3cccc(O)c3OCC3CC3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C28H21NO4/c29-16-18-10-12-20(13-11-18)26-25(33-24-7-2-1-5-22(24)27(26)31)15-14-21-4-3-6-23(30)28(21)32-17-19-8-9-19/h1-7,10-15,19,30H,8-9,17H2
InChIKeyPMKKEWPPLCCXIW-UHFFFAOYSA-N
MW435.48 g/mol
LogP6.00
Rot. Bonds6

About 4-[2-[2-[2-(cyclopropylmethoxy)-3-hydroxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile

4-[2-[2-[2-(cyclopropylmethoxy)-3-hydroxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile (PubChem CID 67417467) has the molecular formula C28H21NO4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[2-[2-[2-(cyclopropylmethoxy)-3-hydroxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[2-(cyclopropylmethoxy)-3-hydroxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
PubChem CID67417467
Molecular FormulaC28H21NO4
Molecular Weight435.48 g/mol
Exact Mass435.15
IUPAC Name4-[2-[2-[2-(cyclopropylmethoxy)-3-hydroxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(C=Cc3cccc(O)c3OCC3CC3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C28H21NO4/c29-16-18-10-12-20(13-11-18)26-25(33-24-7-2-1-5-22(24)27(26)31)15-14-21-4-3-6-23(30)28(21)32-17-19-8-9-19/h1-7,10-15,19,30H,8-9,17H2
InChIKeyPMKKEWPPLCCXIW-UHFFFAOYSA-N
XLogP6.00
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(cyclopropylmethoxy)-3-hydroxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile?
The IUPAC name of 4-[2-[2-[2-(cyclopropylmethoxy)-3-hydroxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile (CID 67417467) is 4-[2-[2-[2-(cyclopropylmethoxy)-3-hydroxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-[2-(cyclopropylmethoxy)-3-hydroxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-[2-(cyclopropylmethoxy)-3-hydroxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile is N#Cc1ccc(-c2c(C=Cc3cccc(O)c3OCC3CC3)oc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[2-[2-[2-(cyclopropylmethoxy)-3-hydroxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile?
The InChIKey is PMKKEWPPLCCXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO4/c29-16-18-10-12-20(13-11-18)26-25(33-24-7-2-1-5-22(24)27(26)31)15-14-21-4-3-6-23(30)28(21)32-17-19-8-9-19/h1-7,10-15,19,30H,8-9,17H2.
What are the key properties of 4-[2-[2-[2-(cyclopropylmethoxy)-3-hydroxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile?
4-[2-[2-[2-(cyclopropylmethoxy)-3-hydroxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile has a molecular weight of 435.48 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(cyclopropylmethoxy)-3-hydroxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile is sourced from PubChem (CID 67417467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).