4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile

C36H27NO5 — CID 10325338

IUPAC4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile
SMILESCOc1ccc(COc2cc(OCc3ccc(C#N)cc3)c(C(=O)c3ccccc3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C36H27NO5/c1-40-30-18-16-27(17-19-30)24-42-34-21-33(41-23-26-14-12-25(22-37)13-15-26)31(35(38)28-8-4-2-5-9-28)20-32(34)36(39)29-10-6-3-7-11-29/h2-21H,23-24H2,1H3
InChIKeyIQQUDNQISYNNOB-UHFFFAOYSA-N
MW553.61 g/mol
LogP7.19
Rot. Bonds11

About 4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile

4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile (PubChem CID 10325338) has the molecular formula C36H27NO5 and a molecular weight of 553.61 g/mol. Its IUPAC name is 4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile
PubChem CID10325338
Molecular FormulaC36H27NO5
Molecular Weight553.61 g/mol
Exact Mass553.19
IUPAC Name4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile
SMILESCOc1ccc(COc2cc(OCc3ccc(C#N)cc3)c(C(=O)c3ccccc3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C36H27NO5/c1-40-30-18-16-27(17-19-30)24-42-34-21-33(41-23-26-14-12-25(22-37)13-15-26)31(35(38)28-8-4-2-5-9-28)20-32(34)36(39)29-10-6-3-7-11-29/h2-21H,23-24H2,1H3
InChIKeyIQQUDNQISYNNOB-UHFFFAOYSA-N
XLogP7.19
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile
CID 11758449
4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile
CID 12813703
N-(5-cyano-2-pyridinyl)-3-[(4-methoxyphenyl)methoxy]benzamide
CID 90237587
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
5-hydroxy-2-[(4-methoxyphenyl)methoxy]benzonitrile
CID 71661271
2-[(4-cyanophenyl)methoxy]-4-fluorobenzoic acid
CID 107014369
[4-[[4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]-phenylmethanone
CID 87056027
[2-[(4-methoxyphenyl)methyl]phenyl]-phenylmethanone
CID 14451235
3-[(4-cyanophenyl)methoxy]benzamide
CID 18354600
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile (CID 10325338) is 4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile is COc1ccc(COc2cc(OCc3ccc(C#N)cc3)c(C(=O)c3ccccc3)cc2C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile?
The InChIKey is IQQUDNQISYNNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27NO5/c1-40-30-18-16-27(17-19-30)24-42-34-21-33(41-23-26-14-12-25(22-37)13-15-26)31(35(38)28-8-4-2-5-9-28)20-32(34)36(39)29-10-6-3-7-11-29/h2-21H,23-24H2,1H3.
What are the key properties of 4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile?
4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile has a molecular weight of 553.61 g/mol, XLogP of 7.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 10325338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).