phenyl 5-bromo-2-propan-2-yloxybenzoate

C16H15BrO3 — CID 23013210

IUPACphenyl 5-bromo-2-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(Br)cc1C(=O)Oc1ccccc1
InChIInChI=1S/C16H15BrO3/c1-11(2)19-15-9-8-12(17)10-14(15)16(18)20-13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyVIRWRBHQSXGSBR-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.46
Rot. Bonds4

About phenyl 5-bromo-2-propan-2-yloxybenzoate

phenyl 5-bromo-2-propan-2-yloxybenzoate (PubChem CID 23013210) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is phenyl 5-bromo-2-propan-2-yloxybenzoate.

Molecular Properties

Compound Namephenyl 5-bromo-2-propan-2-yloxybenzoate
PubChem CID23013210
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Namephenyl 5-bromo-2-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(Br)cc1C(=O)Oc1ccccc1
InChIInChI=1S/C16H15BrO3/c1-11(2)19-15-9-8-12(17)10-14(15)16(18)20-13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyVIRWRBHQSXGSBR-UHFFFAOYSA-N
XLogP4.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.46
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

[4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17138040
(3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate
CID 23013215
[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17161490
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
(2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate
CID 23013240
5-bromo-2-propan-2-yloxybenzamide
CID 17052192
3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid
CID 54855265
[4-(5-bromo-2-propan-2-yloxybenzoyl)piperazin-1-yl]-(5-bromo-2-propan-2-yloxyphenyl)methanone
CID 17052202
5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051916
5-bromo-N-[3-[(2-phenoxyacetyl)amino]phenyl]-2-propan-2-yloxybenzamide
CID 17231426
[3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate
CID 17171240
phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid
CID 66628962

Frequently Asked Questions

What is the IUPAC name of phenyl 5-bromo-2-propan-2-yloxybenzoate?
The IUPAC name of phenyl 5-bromo-2-propan-2-yloxybenzoate (CID 23013210) is phenyl 5-bromo-2-propan-2-yloxybenzoate.
What is the SMILES notation for phenyl 5-bromo-2-propan-2-yloxybenzoate?
The canonical SMILES for phenyl 5-bromo-2-propan-2-yloxybenzoate is CC(C)Oc1ccc(Br)cc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 5-bromo-2-propan-2-yloxybenzoate?
The InChIKey is VIRWRBHQSXGSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-11(2)19-15-9-8-12(17)10-14(15)16(18)20-13-6-4-3-5-7-13/h3-11H,1-2H3.
What are the key properties of phenyl 5-bromo-2-propan-2-yloxybenzoate?
phenyl 5-bromo-2-propan-2-yloxybenzoate has a molecular weight of 335.20 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-bromo-2-propan-2-yloxybenzoate is sourced from PubChem (CID 23013210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).