4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-4-oxochromen-3-yl]benzonitrile

C29H22FNO4 — CID 46205547

IUPAC4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-4-oxochromen-3-yl]benzonitrile
SMILESCOc1cccc(/C=C/c2oc3ccc(F)cc3c(=O)c2-c2ccc(C#N)cc2)c1OCC1CC1
InChIInChI=1S/C29H22FNO4/c1-33-26-4-2-3-21(29(26)34-17-19-5-6-19)11-13-25-27(20-9-7-18(16-31)8-10-20)28(32)23-15-22(30)12-14-24(23)35-25/h2-4,7-15,19H,5-6,17H2,1H3/b13-11+
InChIKeyNNFBMCOPWFTURD-ACCUITESSA-N
MW467.50 g/mol
LogP6.44
Rot. Bonds7

About 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-4-oxochromen-3-yl]benzonitrile

4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-4-oxochromen-3-yl]benzonitrile (PubChem CID 46205547) has the molecular formula C29H22FNO4 and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-4-oxochromen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-4-oxochromen-3-yl]benzonitrile
PubChem CID46205547
Molecular FormulaC29H22FNO4
Molecular Weight467.50 g/mol
Exact Mass467.15
IUPAC Name4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-4-oxochromen-3-yl]benzonitrile
SMILESCOc1cccc(/C=C/c2oc3ccc(F)cc3c(=O)c2-c2ccc(C#N)cc2)c1OCC1CC1
InChIInChI=1S/C29H22FNO4/c1-33-26-4-2-3-21(29(26)34-17-19-5-6-19)11-13-25-27(20-9-7-18(16-31)8-10-20)28(32)23-15-22(30)12-14-24(23)35-25/h2-4,7-15,19H,5-6,17H2,1H3/b13-11+
InChIKeyNNFBMCOPWFTURD-ACCUITESSA-N
XLogP6.44
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-chloro-2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
CID 67404674
4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile
CID 46205869
4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile
CID 67403660
4-[2-[2-[2-(cyclopropylmethoxy)-3-hydroxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
CID 67417467
4-[2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
CID 46204896
4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
CID 46205221
2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one
CID 143993574
4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile
CID 67403591
4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile
CID 46701484
2-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-4-fluorobenzonitrile
CID 142789293
7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66753133
2-(cyclohexylmethoxy)-3-methoxybenzaldehyde
CID 43471351

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-4-oxochromen-3-yl]benzonitrile?
The IUPAC name of 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-4-oxochromen-3-yl]benzonitrile (CID 46205547) is 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-4-oxochromen-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-4-oxochromen-3-yl]benzonitrile?
The canonical SMILES for 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-4-oxochromen-3-yl]benzonitrile is COc1cccc(/C=C/c2oc3ccc(F)cc3c(=O)c2-c2ccc(C#N)cc2)c1OCC1CC1.
What is the InChIKey of 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-4-oxochromen-3-yl]benzonitrile?
The InChIKey is NNFBMCOPWFTURD-ACCUITESSA-N. The full InChI is InChI=1S/C29H22FNO4/c1-33-26-4-2-3-21(29(26)34-17-19-5-6-19)11-13-25-27(20-9-7-18(16-31)8-10-20)28(32)23-15-22(30)12-14-24(23)35-25/h2-4,7-15,19H,5-6,17H2,1H3/b13-11+.
What are the key properties of 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-4-oxochromen-3-yl]benzonitrile?
4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-4-oxochromen-3-yl]benzonitrile has a molecular weight of 467.50 g/mol, XLogP of 6.44, 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-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-4-oxochromen-3-yl]benzonitrile is sourced from PubChem (CID 46205547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).