methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate

C23H20O6 — CID 161428030

IUPACmethyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(Oc3ccc(C(=O)OC)cc3)c(C)c2)cc1
InChIInChI=1S/C23H20O6/c1-15-14-20(28-18-8-4-16(5-9-18)22(24)26-2)12-13-21(15)29-19-10-6-17(7-11-19)23(25)27-3/h4-14H,1-3H3
InChIKeyVXQBRAYUINIFME-UHFFFAOYSA-N
MW392.41 g/mol
LogP5.15
Rot. Bonds6

About methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate

methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate (PubChem CID 161428030) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate
PubChem CID161428030
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Namemethyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(Oc3ccc(C(=O)OC)cc3)c(C)c2)cc1
InChIInChI=1S/C23H20O6/c1-15-14-20(28-18-8-4-16(5-9-18)22(24)26-2)12-13-21(15)29-19-10-6-17(7-11-19)23(25)27-3/h4-14H,1-3H3
InChIKeyVXQBRAYUINIFME-UHFFFAOYSA-N
XLogP5.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933
methyl 4-(2,4-dichlorophenoxy)benzoate
CID 28911715
methyl 4-(4-acetyl-2-fluorophenoxy)benzoate
CID 60674012
methyl 4-methyl-3-phenoxybenzoate
CID 15210812
(3,4-dimethylphenyl)-[4-(4-methoxyphenoxy)-3-methylphenyl]methanone
CID 59022177
methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate
CID 135375152
methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate
CID 22544861
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
methyl 4-(4-bromo-2-cyanophenoxy)benzoate
CID 114895239

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate?
The IUPAC name of methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate (CID 161428030) is methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate.
What is the SMILES notation for methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate?
The canonical SMILES for methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate is COC(=O)c1ccc(Oc2ccc(Oc3ccc(C(=O)OC)cc3)c(C)c2)cc1.
What is the InChIKey of methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate?
The InChIKey is VXQBRAYUINIFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6/c1-15-14-20(28-18-8-4-16(5-9-18)22(24)26-2)12-13-21(15)29-19-10-6-17(7-11-19)23(25)27-3/h4-14H,1-3H3.
What are the key properties of methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate?
methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate has a molecular weight of 392.41 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate is sourced from PubChem (CID 161428030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).