(2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate

C28H37BrO3 — CID 139988322

IUPAC(2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate
SMILESCc1cc(C(C)(C)C)c(OC(=O)C2C(C)C2COCc2ccc(Br)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C28H37BrO3/c1-17-13-22(27(3,4)5)25(23(14-17)28(6,7)8)32-26(30)24-18(2)21(24)16-31-15-19-9-11-20(29)12-10-19/h9-14,18,21,24H,15-16H2,1-8H3
InChIKeyYKOAZMIDZPRUOK-UHFFFAOYSA-N
MW501.51 g/mol
LogP7.36
Rot. Bonds6

About (2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate

(2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate (PubChem CID 139988322) has the molecular formula C28H37BrO3 and a molecular weight of 501.51 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate
PubChem CID139988322
Molecular FormulaC28H37BrO3
Molecular Weight501.51 g/mol
Exact Mass500.19
IUPAC Name(2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate
SMILESCc1cc(C(C)(C)C)c(OC(=O)C2C(C)C2COCc2ccc(Br)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C28H37BrO3/c1-17-13-22(27(3,4)5)25(23(14-17)28(6,7)8)32-26(30)24-18(2)21(24)16-31-15-19-9-11-20(29)12-10-19/h9-14,18,21,24H,15-16H2,1-8H3
InChIKeyYKOAZMIDZPRUOK-UHFFFAOYSA-N
XLogP7.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate (CID 139988322) is (2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate is Cc1cc(C(C)(C)C)c(OC(=O)C2C(C)C2COCc2ccc(Br)cc2)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate?
The InChIKey is YKOAZMIDZPRUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrO3/c1-17-13-22(27(3,4)5)25(23(14-17)28(6,7)8)32-26(30)24-18(2)21(24)16-31-15-19-9-11-20(29)12-10-19/h9-14,18,21,24H,15-16H2,1-8H3.
What are the key properties of (2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate?
(2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate has a molecular weight of 501.51 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 139988322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).