methyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate

C24H19NO6 — CID 170156114

IUPACmethyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate
SMILESCOC(=O)c1cc(C#N)cc(Oc2cccc(OCc3ccc(OC)cc3)c2C=O)c1
InChIInChI=1S/C24H19NO6/c1-28-19-8-6-16(7-9-19)15-30-22-4-3-5-23(21(22)14-26)31-20-11-17(13-25)10-18(12-20)24(27)29-2/h3-12,14H,15H2,1-2H3
InChIKeyVCDXLULJUICNSL-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.54
Rot. Bonds8

About methyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate

methyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate (PubChem CID 170156114) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is methyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate
PubChem CID170156114
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Namemethyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate
SMILESCOC(=O)c1cc(C#N)cc(Oc2cccc(OCc3ccc(OC)cc3)c2C=O)c1
InChIInChI=1S/C24H19NO6/c1-28-19-8-6-16(7-9-19)15-30-22-4-3-5-23(21(22)14-26)31-20-11-17(13-25)10-18(12-20)24(27)29-2/h3-12,14H,15H2,1-2H3
InChIKeyVCDXLULJUICNSL-UHFFFAOYSA-N
XLogP4.54
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate with MolForge

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Related Compounds

methyl 2-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]pyridine-4-carboxylate
CID 170155080
3-formyl-5-[(4-methoxyphenyl)methoxy]benzonitrile
CID 87548973
methyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate
CID 172541855
4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile
CID 10325338
methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 18230155
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178
methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 171484206
2-(4-methoxyphenyl)-6-phenylmethoxybenzaldehyde
CID 172993953
4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile
CID 12813703
3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 43213407
5-hydroxy-2-[(4-methoxyphenyl)methoxy]benzonitrile
CID 71661271

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate?
The IUPAC name of methyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate (CID 170156114) is methyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate.
What is the SMILES notation for methyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate?
The canonical SMILES for methyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate is COC(=O)c1cc(C#N)cc(Oc2cccc(OCc3ccc(OC)cc3)c2C=O)c1.
What is the InChIKey of methyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate?
The InChIKey is VCDXLULJUICNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6/c1-28-19-8-6-16(7-9-19)15-30-22-4-3-5-23(21(22)14-26)31-20-11-17(13-25)10-18(12-20)24(27)29-2/h3-12,14H,15H2,1-2H3.
What are the key properties of methyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate?
methyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate has a molecular weight of 417.42 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate is sourced from PubChem (CID 170156114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).