dimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate

C19H17NO5 — CID 167276284

IUPACdimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(COCc2ccc(C#N)cc2)cc1C(=O)OC
InChIInChI=1S/C19H17NO5/c1-23-18(21)16-8-7-15(9-17(16)19(22)24-2)12-25-11-14-5-3-13(10-20)4-6-14/h3-9H,11-12H2,1-2H3
InChIKeyVUAKLUDWHXABMW-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.85
Rot. Bonds6

About dimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate

dimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate (PubChem CID 167276284) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is dimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate
PubChem CID167276284
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Namedimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(COCc2ccc(C#N)cc2)cc1C(=O)OC
InChIInChI=1S/C19H17NO5/c1-23-18(21)16-8-7-15(9-17(16)19(22)24-2)12-25-11-14-5-3-13(10-20)4-6-14/h3-9H,11-12H2,1-2H3
InChIKeyVUAKLUDWHXABMW-UHFFFAOYSA-N
XLogP2.85
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;4-(2-oxopropoxymethyl)benzonitrile
CID 142506335
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate
CID 106698296
4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
CID 104561665
methyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate
CID 21471720
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
methyl 2-amino-5-[(4-cyanophenyl)methylamino]benzoate
CID 62269318
methyl 2-(2-bromopropanoyl)-4-cyanobenzoate
CID 134649290
methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
CID 4797129
4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile
CID 12813703
methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
CID 91878440

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate (CID 167276284) is dimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate is COC(=O)c1ccc(COCc2ccc(C#N)cc2)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate?
The InChIKey is VUAKLUDWHXABMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-23-18(21)16-8-7-15(9-17(16)19(22)24-2)12-25-11-14-5-3-13(10-20)4-6-14/h3-9H,11-12H2,1-2H3.
What are the key properties of dimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate?
dimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate has a molecular weight of 339.35 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 167276284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).