methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate

C23H17NO6 — CID 167528549

IUPACmethyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2cccc(Oc3ccc(C(=O)OC)cc3)c2C#N)cc1
InChIInChI=1S/C23H17NO6/c1-27-22(25)15-6-10-17(11-7-15)29-20-4-3-5-21(19(20)14-24)30-18-12-8-16(9-13-18)23(26)28-2/h3-13H,1-2H3
InChIKeyKIZGWSDTWKFCMC-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.72
Rot. Bonds6

About methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate

methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate (PubChem CID 167528549) has the molecular formula C23H17NO6 and a molecular weight of 403.39 g/mol. Its IUPAC name is methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
PubChem CID167528549
Molecular FormulaC23H17NO6
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Namemethyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2cccc(Oc3ccc(C(=O)OC)cc3)c2C#N)cc1
InChIInChI=1S/C23H17NO6/c1-27-22(25)15-6-10-17(11-7-15)29-20-4-3-5-21(19(20)14-24)30-18-12-8-16(9-13-18)23(26)28-2/h3-13H,1-2H3
InChIKeyKIZGWSDTWKFCMC-UHFFFAOYSA-N
XLogP4.72
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-(2,3-dicyanophenoxy)benzoate
CID 902671
2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile
CID 155642413
[4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate
CID 70429042
methyl 4-(4-bromo-2-cyanophenoxy)benzoate
CID 114895239
methyl 4-(2-tert-butylphenoxy)benzoate
CID 91084435
2,6-diphenoxybenzonitrile
CID 71353957
methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate
CID 44542692
methyl 4-cyanatobenzoate
CID 54315897
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile
CID 170296414
methane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline
CID 158839752
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate?
The IUPAC name of methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate (CID 167528549) is methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate.
What is the SMILES notation for methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate?
The canonical SMILES for methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate is COC(=O)c1ccc(Oc2cccc(Oc3ccc(C(=O)OC)cc3)c2C#N)cc1.
What is the InChIKey of methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate?
The InChIKey is KIZGWSDTWKFCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO6/c1-27-22(25)15-6-10-17(11-7-15)29-20-4-3-5-21(19(20)14-24)30-18-12-8-16(9-13-18)23(26)28-2/h3-13H,1-2H3.
What are the key properties of methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate?
methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate has a molecular weight of 403.39 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate is sourced from PubChem (CID 167528549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).