4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile

C29H21F2NO4 — CID 46205869

IUPAC4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile
SMILESCOc1cccc(/C=C/c2oc3c(F)cc(F)cc3c(=O)c2-c2ccc(C#N)cc2)c1OCC1CC1
InChIInChI=1S/C29H21F2NO4/c1-34-25-4-2-3-20(28(25)35-16-18-5-6-18)11-12-24-26(19-9-7-17(15-32)8-10-19)27(33)22-13-21(30)14-23(31)29(22)36-24/h2-4,7-14,18H,5-6,16H2,1H3/b12-11+
InChIKeyVMDKIVXAGLDOTA-VAWYXSNFSA-N
MW485.49 g/mol
LogP6.58
Rot. Bonds7

About 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile

4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile (PubChem CID 46205869) has the molecular formula C29H21F2NO4 and a molecular weight of 485.49 g/mol. Its IUPAC name is 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile
PubChem CID46205869
Molecular FormulaC29H21F2NO4
Molecular Weight485.49 g/mol
Exact Mass485.14
IUPAC Name4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile
SMILESCOc1cccc(/C=C/c2oc3c(F)cc(F)cc3c(=O)c2-c2ccc(C#N)cc2)c1OCC1CC1
InChIInChI=1S/C29H21F2NO4/c1-34-25-4-2-3-20(28(25)35-16-18-5-6-18)11-12-24-26(19-9-7-17(15-32)8-10-19)27(33)22-13-21(30)14-23(31)29(22)36-24/h2-4,7-14,18H,5-6,16H2,1H3/b12-11+
InChIKeyVMDKIVXAGLDOTA-VAWYXSNFSA-N
XLogP6.58
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 56.58
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-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile?
The IUPAC name of 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile (CID 46205869) is 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile?
The canonical SMILES for 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile is COc1cccc(/C=C/c2oc3c(F)cc(F)cc3c(=O)c2-c2ccc(C#N)cc2)c1OCC1CC1.
What is the InChIKey of 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile?
The InChIKey is VMDKIVXAGLDOTA-VAWYXSNFSA-N. The full InChI is InChI=1S/C29H21F2NO4/c1-34-25-4-2-3-20(28(25)35-16-18-5-6-18)11-12-24-26(19-9-7-17(15-32)8-10-19)27(33)22-13-21(30)14-23(31)29(22)36-24/h2-4,7-14,18H,5-6,16H2,1H3/b12-11+.
What are the key properties of 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile?
4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile has a molecular weight of 485.49 g/mol, XLogP of 6.58, 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]-6,8-difluoro-4-oxochromen-3-yl]benzonitrile is sourced from PubChem (CID 46205869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).