(2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate

C24H31BrO2 — CID 135080081

IUPAC(2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate
SMILESCc1cc(C(C)(C)C)c(OC(=O)C(Br)Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C24H31BrO2/c1-16-13-18(23(2,3)4)21(19(14-16)24(5,6)7)27-22(26)20(25)15-17-11-9-8-10-12-17/h8-14,20H,15H2,1-7H3
InChIKeyKHUXABGQEKOIBE-UHFFFAOYSA-N
MW431.41 g/mol
LogP6.50
Rot. Bonds4

About (2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate

(2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate (PubChem CID 135080081) has the molecular formula C24H31BrO2 and a molecular weight of 431.41 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate
PubChem CID135080081
Molecular FormulaC24H31BrO2
Molecular Weight431.41 g/mol
Exact Mass430.15
IUPAC Name(2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate
SMILESCc1cc(C(C)(C)C)c(OC(=O)C(Br)Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C24H31BrO2/c1-16-13-18(23(2,3)4)21(19(14-16)24(5,6)7)27-22(26)20(25)15-17-11-9-8-10-12-17/h8-14,20H,15H2,1-7H3
InChIKeyKHUXABGQEKOIBE-UHFFFAOYSA-N
XLogP6.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate
CID 135079805
(2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 91127978
(2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate
CID 11313698
(2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate
CID 91693698
(2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate
CID 134884735
2-bromo-3-phenylpropanamide
CID 22238787
(2S)-2-bromo-3-phenylpropanamide
CID 71482600
ethyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 43877668
1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate
CID 102579346
3-benzyl-2,2-dimethyl-4-phenylbutanamide
CID 175211278
[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate
CID 139910842
(2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate
CID 2784853

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate?
The IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate (CID 135080081) is (2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate is Cc1cc(C(C)(C)C)c(OC(=O)C(Br)Cc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate?
The InChIKey is KHUXABGQEKOIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrO2/c1-16-13-18(23(2,3)4)21(19(14-16)24(5,6)7)27-22(26)20(25)15-17-11-9-8-10-12-17/h8-14,20H,15H2,1-7H3.
What are the key properties of (2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate?
(2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate has a molecular weight of 431.41 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate is sourced from PubChem (CID 135080081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).