(3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate

C29H18N2O4 — CID 2221409

IUPAC(3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate
SMILESN#Cc1ccc(Oc2ccc(C(=O)OCc3cccc(C(=O)c4ccccc4)c3)cc2)cc1C#N
InChIInChI=1S/C29H18N2O4/c30-17-24-11-14-27(16-25(24)18-31)35-26-12-9-22(10-13-26)29(33)34-19-20-5-4-8-23(15-20)28(32)21-6-2-1-3-7-21/h1-16H,19H2
InChIKeyZIFCAWSNPMYTLH-UHFFFAOYSA-N
MW458.47 g/mol
LogP5.81
Rot. Bonds7

About (3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate

(3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate (PubChem CID 2221409) has the molecular formula C29H18N2O4 and a molecular weight of 458.47 g/mol. Its IUPAC name is (3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate.

Molecular Properties

Compound Name(3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate
PubChem CID2221409
Molecular FormulaC29H18N2O4
Molecular Weight458.47 g/mol
Exact Mass458.13
IUPAC Name(3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate
SMILESN#Cc1ccc(Oc2ccc(C(=O)OCc3cccc(C(=O)c4ccccc4)c3)cc2)cc1C#N
InChIInChI=1S/C29H18N2O4/c30-17-24-11-14-27(16-25(24)18-31)35-26-12-9-22(10-13-26)29(33)34-19-20-5-4-8-23(15-20)28(32)21-6-2-1-3-7-21/h1-16H,19H2
InChIKeyZIFCAWSNPMYTLH-UHFFFAOYSA-N
XLogP5.81
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate
CID 3876519
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
[3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone
CID 57045686
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
CID 174727909
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate
CID 3094530
2-[4-(3,4-dicyanophenoxy)phenyl]acetamide
CID 118858046
benzyl 3-(4-bromo-3-methylphenoxy)benzoate
CID 58853613
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
benzyl benzoate
CID 2345

Frequently Asked Questions

What is the IUPAC name of (3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate?
The IUPAC name of (3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate (CID 2221409) is (3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate.
What is the SMILES notation for (3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate?
The canonical SMILES for (3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate is N#Cc1ccc(Oc2ccc(C(=O)OCc3cccc(C(=O)c4ccccc4)c3)cc2)cc1C#N.
What is the InChIKey of (3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate?
The InChIKey is ZIFCAWSNPMYTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2O4/c30-17-24-11-14-27(16-25(24)18-31)35-26-12-9-22(10-13-26)29(33)34-19-20-5-4-8-23(15-20)28(32)21-6-2-1-3-7-21/h1-16H,19H2.
What are the key properties of (3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate?
(3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate has a molecular weight of 458.47 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate is sourced from PubChem (CID 2221409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).