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

C29H22ClNO4 — CID 67404674

IUPAC4-[6-chloro-2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
SMILESCOc1cccc(C=Cc2oc3ccc(Cl)cc3c(=O)c2-c2ccc(C#N)cc2)c1OCC1CC1
InChIInChI=1S/C29H22ClNO4/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
InChIKeyPAANGTNJSAXXDH-UHFFFAOYSA-N
MW483.95 g/mol
LogP6.95
Rot. Bonds7

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

4-[6-chloro-2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile (PubChem CID 67404674) has the molecular formula C29H22ClNO4 and a molecular weight of 483.95 g/mol. Its IUPAC name is 4-[6-chloro-2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-chloro-2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
PubChem CID67404674
Molecular FormulaC29H22ClNO4
Molecular Weight483.95 g/mol
Exact Mass483.12
IUPAC Name4-[6-chloro-2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
SMILESCOc1cccc(C=Cc2oc3ccc(Cl)cc3c(=O)c2-c2ccc(C#N)cc2)c1OCC1CC1
InChIInChI=1S/C29H22ClNO4/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
InChIKeyPAANGTNJSAXXDH-UHFFFAOYSA-N
XLogP6.95
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile?
The IUPAC name of 4-[6-chloro-2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile (CID 67404674) is 4-[6-chloro-2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-chloro-2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile?
The canonical SMILES for 4-[6-chloro-2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile is COc1cccc(C=Cc2oc3ccc(Cl)cc3c(=O)c2-c2ccc(C#N)cc2)c1OCC1CC1.
What is the InChIKey of 4-[6-chloro-2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile?
The InChIKey is PAANGTNJSAXXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO4/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.
What are the key properties of 4-[6-chloro-2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile?
4-[6-chloro-2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile has a molecular weight of 483.95 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile is sourced from PubChem (CID 67404674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).