(3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate

C18H19BrO3 — CID 7927182

IUPAC(3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)Oc2ccc(C(C)C)c(C)c2)c1
InChIInChI=1S/C18H19BrO3/c1-11(2)15-7-5-14(9-12(15)3)22-18(20)16-10-13(21-4)6-8-17(16)19/h5-11H,1-4H3
InChIKeyHCCJOCGWAXVBSY-UHFFFAOYSA-N
MW363.25 g/mol
LogP5.11
Rot. Bonds4

About (3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate

(3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate (PubChem CID 7927182) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is (3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name(3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate
PubChem CID7927182
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name(3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)Oc2ccc(C(C)C)c(C)c2)c1
InChIInChI=1S/C18H19BrO3/c1-11(2)15-7-5-14(9-12(15)3)22-18(20)16-10-13(21-4)6-8-17(16)19/h5-11H,1-4H3
InChIKeyHCCJOCGWAXVBSY-UHFFFAOYSA-N
XLogP5.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.25
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate
CID 23240007
(2-methoxyphenyl) 2-bromo-5-methoxybenzoate
CID 8778433
(3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7927177
(4-cyanophenyl) 2-bromo-5-methoxybenzoate
CID 2640957
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
(4-methoxyphenyl) 2,5-dibromobenzoate
CID 990766
(3-methyl-4-propan-2-ylphenyl) N-aminocarbamate
CID 112709148
(3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate
CID 881438
2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid
CID 155797286
2-bromo-5-methoxy-N-(4-propan-2-yloxyphenyl)benzamide
CID 55749089
2-(3-methyl-4-propan-2-ylphenoxy)propanamide
CID 47095242
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988112

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate?
The IUPAC name of (3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate (CID 7927182) is (3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate.
What is the SMILES notation for (3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate?
The canonical SMILES for (3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)Oc2ccc(C(C)C)c(C)c2)c1.
What is the InChIKey of (3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate?
The InChIKey is HCCJOCGWAXVBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-11(2)15-7-5-14(9-12(15)3)22-18(20)16-10-13(21-4)6-8-17(16)19/h5-11H,1-4H3.
What are the key properties of (3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate?
(3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate has a molecular weight of 363.25 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 7927182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).