4-[[2-(4-chlorophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile

C24H18ClNO3 — CID 156870839

IUPAC4-[[2-(4-chlorophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile
SMILESCc1c(OCc2ccc(C#N)cc2)ccc2c1OC(c1ccc(Cl)cc1)CC2=O
InChIInChI=1S/C24H18ClNO3/c1-15-22(28-14-17-4-2-16(13-26)3-5-17)11-10-20-21(27)12-23(29-24(15)20)18-6-8-19(25)9-7-18/h2-11,23H,12,14H2,1H3
InChIKeyJDGYZWXJDLTVJX-UHFFFAOYSA-N
MW403.87 g/mol
LogP5.81
Rot. Bonds4

About 4-[[2-(4-chlorophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile

4-[[2-(4-chlorophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile (PubChem CID 156870839) has the molecular formula C24H18ClNO3 and a molecular weight of 403.87 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile
PubChem CID156870839
Molecular FormulaC24H18ClNO3
Molecular Weight403.87 g/mol
Exact Mass403.10
IUPAC Name4-[[2-(4-chlorophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile
SMILESCc1c(OCc2ccc(C#N)cc2)ccc2c1OC(c1ccc(Cl)cc1)CC2=O
InChIInChI=1S/C24H18ClNO3/c1-15-22(28-14-17-4-2-16(13-26)3-5-17)11-10-20-21(27)12-23(29-24(15)20)18-6-8-19(25)9-7-18/h2-11,23H,12,14H2,1H3
InChIKeyJDGYZWXJDLTVJX-UHFFFAOYSA-N
XLogP5.81
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[2-(4-chlorophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile (CID 156870839) is 4-[[2-(4-chlorophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile is Cc1c(OCc2ccc(C#N)cc2)ccc2c1OC(c1ccc(Cl)cc1)CC2=O.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile?
The InChIKey is JDGYZWXJDLTVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO3/c1-15-22(28-14-17-4-2-16(13-26)3-5-17)11-10-20-21(27)12-23(29-24(15)20)18-6-8-19(25)9-7-18/h2-11,23H,12,14H2,1H3.
What are the key properties of 4-[[2-(4-chlorophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile?
4-[[2-(4-chlorophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile has a molecular weight of 403.87 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 156870839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).