4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile

C39H33NO6 — CID 11758449

IUPAC4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile
SMILESCOc1cc(COc2cc(OCc3ccc(C#N)cc3)c(C(=O)c3ccc(C)cc3)cc2C(=O)c2ccc(C)cc2)cc(OC)c1
InChIInChI=1S/C39H33NO6/c1-25-5-13-30(14-6-25)38(41)34-20-35(39(42)31-15-7-26(2)8-16-31)37(46-24-29-17-32(43-3)19-33(18-29)44-4)21-36(34)45-23-28-11-9-27(22-40)10-12-28/h5-21H,23-24H2,1-4H3
InChIKeyUHYRJCURENKWML-UHFFFAOYSA-N
MW611.69 g/mol
LogP7.81
Rot. Bonds12

About 4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile

4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile (PubChem CID 11758449) has the molecular formula C39H33NO6 and a molecular weight of 611.69 g/mol. Its IUPAC name is 4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile
PubChem CID11758449
Molecular FormulaC39H33NO6
Molecular Weight611.69 g/mol
Exact Mass611.23
IUPAC Name4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile
SMILESCOc1cc(COc2cc(OCc3ccc(C#N)cc3)c(C(=O)c3ccc(C)cc3)cc2C(=O)c2ccc(C)cc2)cc(OC)c1
InChIInChI=1S/C39H33NO6/c1-25-5-13-30(14-6-25)38(41)34-20-35(39(42)31-15-7-26(2)8-16-31)37(46-24-29-17-32(43-3)19-33(18-29)44-4)21-36(34)45-23-28-11-9-27(22-40)10-12-28/h5-21H,23-24H2,1-4H3
InChIKeyUHYRJCURENKWML-UHFFFAOYSA-N
XLogP7.81
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.69
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile
CID 10325338
4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile
CID 12813703
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
CID 115610418
4-[[2-[(4-cyanophenyl)methoxy]-4-methylphenoxy]methyl]benzonitrile
CID 143291825
4-[(4-cyanophenoxy)methyl]benzamide
CID 11831905
5-hydroxy-2-[(4-methoxyphenyl)methoxy]benzonitrile
CID 71661271
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile
CID 15718536
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile
CID 22688388

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile (CID 11758449) is 4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile is COc1cc(COc2cc(OCc3ccc(C#N)cc3)c(C(=O)c3ccc(C)cc3)cc2C(=O)c2ccc(C)cc2)cc(OC)c1.
What is the InChIKey of 4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile?
The InChIKey is UHYRJCURENKWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33NO6/c1-25-5-13-30(14-6-25)38(41)34-20-35(39(42)31-15-7-26(2)8-16-31)37(46-24-29-17-32(43-3)19-33(18-29)44-4)21-36(34)45-23-28-11-9-27(22-40)10-12-28/h5-21H,23-24H2,1-4H3.
What are the key properties of 4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile?
4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile has a molecular weight of 611.69 g/mol, XLogP of 7.81, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 11758449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).