4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile

C26H21NO6 — CID 86304729

IUPAC4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile
SMILESCOc1ccc(-c2oc3c(-c4ccc(C#N)cc4)c(OC)cc(OC)c3c(=O)c2OC)cc1
InChIInChI=1S/C26H21NO6/c1-29-18-11-9-17(10-12-18)24-26(32-4)23(28)22-20(31-3)13-19(30-2)21(25(22)33-24)16-7-5-15(14-27)6-8-16/h5-13H,1-4H3
InChIKeyWFFQBQWBRMDLCJ-UHFFFAOYSA-N
MW443.46 g/mol
LogP5.03
Rot. Bonds6

About 4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile

4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile (PubChem CID 86304729) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile
PubChem CID86304729
Molecular FormulaC26H21NO6
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile
SMILESCOc1ccc(-c2oc3c(-c4ccc(C#N)cc4)c(OC)cc(OC)c3c(=O)c2OC)cc1
InChIInChI=1S/C26H21NO6/c1-29-18-11-9-17(10-12-18)24-26(32-4)23(28)22-20(31-3)13-19(30-2)21(25(22)33-24)16-7-5-15(14-27)6-8-16/h5-13H,1-4H3
InChIKeyWFFQBQWBRMDLCJ-UHFFFAOYSA-N
XLogP5.03
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,5,7-trimethoxy-2-(4-methoxyphenyl)-8-(4-methylphenyl)chromen-4-one
CID 86305068
methyl 4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzoate
CID 86304727
4-(2,3,4,6-tetramethoxyphenyl)benzonitrile
CID 11771002
7-hydroxy-3,5-dimethoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
CID 24880410
4-[2-(4-methoxyphenyl)-3,5-diphenylfuro[3,2-f][1]benzofuran-6-yl]benzonitrile
CID 10391863
4-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde
CID 73357056
4,5,7-trimethoxy-3-(4-methoxyphenyl)chromen-2-one
CID 631155
2-(4-hydroxyphenyl)-3,5,7-trimethoxychromen-4-one
CID 14414499
1,3,5,6-tetramethoxy-4-phenylxanthen-9-one
CID 73351016
[6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
CID 10742532
4-methoxy(13C)benzonitrile
CID 175991125
3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
CID 14804651

Frequently Asked Questions

What is the IUPAC name of 4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile?
The IUPAC name of 4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile (CID 86304729) is 4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile.
What is the SMILES notation for 4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile?
The canonical SMILES for 4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile is COc1ccc(-c2oc3c(-c4ccc(C#N)cc4)c(OC)cc(OC)c3c(=O)c2OC)cc1.
What is the InChIKey of 4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile?
The InChIKey is WFFQBQWBRMDLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6/c1-29-18-11-9-17(10-12-18)24-26(32-4)23(28)22-20(31-3)13-19(30-2)21(25(22)33-24)16-7-5-15(14-27)6-8-16/h5-13H,1-4H3.
What are the key properties of 4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile?
4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile has a molecular weight of 443.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile is sourced from PubChem (CID 86304729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).