methyl 3-(3-cyanophenyl)-5-[(4-propan-2-ylphenyl)methoxymethyl]benzoate

C26H25NO3 — CID 70158038

IUPACmethyl 3-(3-cyanophenyl)-5-[(4-propan-2-ylphenyl)methoxymethyl]benzoate
SMILESCOC(=O)c1cc(COCc2ccc(C(C)C)cc2)cc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C26H25NO3/c1-18(2)22-9-7-19(8-10-22)16-30-17-21-12-24(14-25(13-21)26(28)29-3)23-6-4-5-20(11-23)15-27/h4-14,18H,16-17H2,1-3H3
InChIKeySTVRZBGMXOMXMV-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.85
Rot. Bonds7

About methyl 3-(3-cyanophenyl)-5-[(4-propan-2-ylphenyl)methoxymethyl]benzoate

methyl 3-(3-cyanophenyl)-5-[(4-propan-2-ylphenyl)methoxymethyl]benzoate (PubChem CID 70158038) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 3-(3-cyanophenyl)-5-[(4-propan-2-ylphenyl)methoxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(3-cyanophenyl)-5-[(4-propan-2-ylphenyl)methoxymethyl]benzoate
PubChem CID70158038
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Namemethyl 3-(3-cyanophenyl)-5-[(4-propan-2-ylphenyl)methoxymethyl]benzoate
SMILESCOC(=O)c1cc(COCc2ccc(C(C)C)cc2)cc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C26H25NO3/c1-18(2)22-9-7-19(8-10-22)16-30-17-21-12-24(14-25(13-21)26(28)29-3)23-6-4-5-20(11-23)15-27/h4-14,18H,16-17H2,1-3H3
InChIKeySTVRZBGMXOMXMV-UHFFFAOYSA-N
XLogP5.85
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate
CID 70156644
3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid
CID 139798609
methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate
CID 139925060
(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
CID 7969143
3-[4-(ethoxymethyl)phenyl]benzonitrile
CID 139818129
N-(3-cyanophenyl)-4-propan-2-ylbenzamide
CID 2552298
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712
dimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate
CID 167276284
N-(3-cyanophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 798498
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109057385
[2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028568

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyanophenyl)-5-[(4-propan-2-ylphenyl)methoxymethyl]benzoate?
The IUPAC name of methyl 3-(3-cyanophenyl)-5-[(4-propan-2-ylphenyl)methoxymethyl]benzoate (CID 70158038) is methyl 3-(3-cyanophenyl)-5-[(4-propan-2-ylphenyl)methoxymethyl]benzoate.
What is the SMILES notation for methyl 3-(3-cyanophenyl)-5-[(4-propan-2-ylphenyl)methoxymethyl]benzoate?
The canonical SMILES for methyl 3-(3-cyanophenyl)-5-[(4-propan-2-ylphenyl)methoxymethyl]benzoate is COC(=O)c1cc(COCc2ccc(C(C)C)cc2)cc(-c2cccc(C#N)c2)c1.
What is the InChIKey of methyl 3-(3-cyanophenyl)-5-[(4-propan-2-ylphenyl)methoxymethyl]benzoate?
The InChIKey is STVRZBGMXOMXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-18(2)22-9-7-19(8-10-22)16-30-17-21-12-24(14-25(13-21)26(28)29-3)23-6-4-5-20(11-23)15-27/h4-14,18H,16-17H2,1-3H3.
What are the key properties of methyl 3-(3-cyanophenyl)-5-[(4-propan-2-ylphenyl)methoxymethyl]benzoate?
methyl 3-(3-cyanophenyl)-5-[(4-propan-2-ylphenyl)methoxymethyl]benzoate has a molecular weight of 399.49 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyanophenyl)-5-[(4-propan-2-ylphenyl)methoxymethyl]benzoate is sourced from PubChem (CID 70158038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).