methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate

C35H36O5 — CID 59575412

IUPACmethyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C(=O)Oc3c(C)cc(C(C)(C)c4cc(C)c(C)c(C)c4)cc3C)cc2)cc1
InChIInChI=1S/C35H36O5/c1-21-17-28(18-22(2)25(21)5)35(6,7)29-19-23(3)32(24(4)20-29)40-34(37)27-11-15-31(16-12-27)39-30-13-9-26(10-14-30)33(36)38-8/h9-20H,1-8H3
InChIKeyLRMIWPMYZPBQPU-UHFFFAOYSA-N
MW536.67 g/mol
LogP8.35
Rot. Bonds7

About methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate

methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate (PubChem CID 59575412) has the molecular formula C35H36O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate
PubChem CID59575412
Molecular FormulaC35H36O5
Molecular Weight536.67 g/mol
Exact Mass536.26
IUPAC Namemethyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C(=O)Oc3c(C)cc(C(C)(C)c4cc(C)c(C)c(C)c4)cc3C)cc2)cc1
InChIInChI=1S/C35H36O5/c1-21-17-28(18-22(2)25(21)5)35(6,7)29-19-23(3)32(24(4)20-29)40-34(37)27-11-15-31(16-12-27)39-30-13-9-26(10-14-30)33(36)38-8/h9-20H,1-8H3
InChIKeyLRMIWPMYZPBQPU-UHFFFAOYSA-N
XLogP8.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate with MolForge

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Related Compounds

4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22898008
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate
CID 161428030
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate
CID 143099401
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
methyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate
CID 175194519
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933
methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate
CID 135375152
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-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415405
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate?
The IUPAC name of methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate (CID 59575412) is methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate.
What is the SMILES notation for methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate?
The canonical SMILES for methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate is COC(=O)c1ccc(Oc2ccc(C(=O)Oc3c(C)cc(C(C)(C)c4cc(C)c(C)c(C)c4)cc3C)cc2)cc1.
What is the InChIKey of methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate?
The InChIKey is LRMIWPMYZPBQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O5/c1-21-17-28(18-22(2)25(21)5)35(6,7)29-19-23(3)32(24(4)20-29)40-34(37)27-11-15-31(16-12-27)39-30-13-9-26(10-14-30)33(36)38-8/h9-20H,1-8H3.
What are the key properties of methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate?
methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate has a molecular weight of 536.67 g/mol, XLogP of 8.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate is sourced from PubChem (CID 59575412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).