methyl 2-[4-[2-[3-(bromomethyl)-5-tert-butyl-2-methyl-4-propan-2-yloxyphenyl]ethynyl]phenyl]acetate

C26H31BrO3 — CID 57424261

IUPACmethyl 2-[4-[2-[3-(bromomethyl)-5-tert-butyl-2-methyl-4-propan-2-yloxyphenyl]ethynyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C#Cc2cc(C(C)(C)C)c(OC(C)C)c(CBr)c2C)cc1
InChIInChI=1S/C26H31BrO3/c1-17(2)30-25-22(16-27)18(3)21(15-23(25)26(4,5)6)13-12-19-8-10-20(11-9-19)14-24(28)29-7/h8-11,15,17H,14,16H2,1-7H3
InChIKeyHADGEVOMGPTNSY-UHFFFAOYSA-N
MW471.44 g/mol
LogP6.09
Rot. Bonds5

About methyl 2-[4-[2-[3-(bromomethyl)-5-tert-butyl-2-methyl-4-propan-2-yloxyphenyl]ethynyl]phenyl]acetate

methyl 2-[4-[2-[3-(bromomethyl)-5-tert-butyl-2-methyl-4-propan-2-yloxyphenyl]ethynyl]phenyl]acetate (PubChem CID 57424261) has the molecular formula C26H31BrO3 and a molecular weight of 471.44 g/mol. Its IUPAC name is methyl 2-[4-[2-[3-(bromomethyl)-5-tert-butyl-2-methyl-4-propan-2-yloxyphenyl]ethynyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[3-(bromomethyl)-5-tert-butyl-2-methyl-4-propan-2-yloxyphenyl]ethynyl]phenyl]acetate
PubChem CID57424261
Molecular FormulaC26H31BrO3
Molecular Weight471.44 g/mol
Exact Mass470.15
IUPAC Namemethyl 2-[4-[2-[3-(bromomethyl)-5-tert-butyl-2-methyl-4-propan-2-yloxyphenyl]ethynyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C#Cc2cc(C(C)(C)C)c(OC(C)C)c(CBr)c2C)cc1
InChIInChI=1S/C26H31BrO3/c1-17(2)30-25-22(16-27)18(3)21(15-23(25)26(4,5)6)13-12-19-8-10-20(11-9-19)14-24(28)29-7/h8-11,15,17H,14,16H2,1-7H3
InChIKeyHADGEVOMGPTNSY-UHFFFAOYSA-N
XLogP6.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[3-(bromomethyl)-5-tert-butyl-2-methyl-4-propan-2-yloxyphenyl]ethynyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[3-(bromomethyl)-5-tert-butyl-2-methyl-4-propan-2-yloxyphenyl]ethynyl]phenyl]acetate (CID 57424261) is methyl 2-[4-[2-[3-(bromomethyl)-5-tert-butyl-2-methyl-4-propan-2-yloxyphenyl]ethynyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[3-(bromomethyl)-5-tert-butyl-2-methyl-4-propan-2-yloxyphenyl]ethynyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[3-(bromomethyl)-5-tert-butyl-2-methyl-4-propan-2-yloxyphenyl]ethynyl]phenyl]acetate is COC(=O)Cc1ccc(C#Cc2cc(C(C)(C)C)c(OC(C)C)c(CBr)c2C)cc1.
What is the InChIKey of methyl 2-[4-[2-[3-(bromomethyl)-5-tert-butyl-2-methyl-4-propan-2-yloxyphenyl]ethynyl]phenyl]acetate?
The InChIKey is HADGEVOMGPTNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrO3/c1-17(2)30-25-22(16-27)18(3)21(15-23(25)26(4,5)6)13-12-19-8-10-20(11-9-19)14-24(28)29-7/h8-11,15,17H,14,16H2,1-7H3.
What are the key properties of methyl 2-[4-[2-[3-(bromomethyl)-5-tert-butyl-2-methyl-4-propan-2-yloxyphenyl]ethynyl]phenyl]acetate?
methyl 2-[4-[2-[3-(bromomethyl)-5-tert-butyl-2-methyl-4-propan-2-yloxyphenyl]ethynyl]phenyl]acetate has a molecular weight of 471.44 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[3-(bromomethyl)-5-tert-butyl-2-methyl-4-propan-2-yloxyphenyl]ethynyl]phenyl]acetate is sourced from PubChem (CID 57424261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).