(2-methylphenyl) 5-bromo-2-propoxybenzoate

C17H17BrO3 — CID 23012690

IUPAC(2-methylphenyl) 5-bromo-2-propoxybenzoate
SMILESCCCOc1ccc(Br)cc1C(=O)Oc1ccccc1C
InChIInChI=1S/C17H17BrO3/c1-3-10-20-16-9-8-13(18)11-14(16)17(19)21-15-7-5-4-6-12(15)2/h4-9,11H,3,10H2,1-2H3
InChIKeyMRLURFYEZXULJA-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.77
Rot. Bonds5

About (2-methylphenyl) 5-bromo-2-propoxybenzoate

(2-methylphenyl) 5-bromo-2-propoxybenzoate (PubChem CID 23012690) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is (2-methylphenyl) 5-bromo-2-propoxybenzoate.

Molecular Properties

Compound Name(2-methylphenyl) 5-bromo-2-propoxybenzoate
PubChem CID23012690
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name(2-methylphenyl) 5-bromo-2-propoxybenzoate
SMILESCCCOc1ccc(Br)cc1C(=O)Oc1ccccc1C
InChIInChI=1S/C17H17BrO3/c1-3-10-20-16-9-8-13(18)11-14(16)17(19)21-15-7-5-4-6-12(15)2/h4-9,11H,3,10H2,1-2H3
InChIKeyMRLURFYEZXULJA-UHFFFAOYSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.77
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

(3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate
CID 23012701
5-bromo-N'-(2-methylbenzoyl)-2-propoxybenzohydrazide
CID 17351741
ethyl 5-bromo-2-(2-ethoxybenzoyl)oxybenzoate
CID 17343270
(4-methoxyphenyl) 5-bromo-2-propoxybenzoate
CID 23012710
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
[4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate
CID 17151537
5-bromo-N-(2,3-dimethylphenyl)-2-propoxybenzamide
CID 17351460
[4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate
CID 17087303
(2-methylphenyl) 3-bromobenzoate
CID 530789
(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate
CID 23013157
5-bromo-2-propoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 17351395
5-bromo-2-hexoxy-N'-(2-methylbenzoyl)benzohydrazide
CID 17343483

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 5-bromo-2-propoxybenzoate?
The IUPAC name of (2-methylphenyl) 5-bromo-2-propoxybenzoate (CID 23012690) is (2-methylphenyl) 5-bromo-2-propoxybenzoate.
What is the SMILES notation for (2-methylphenyl) 5-bromo-2-propoxybenzoate?
The canonical SMILES for (2-methylphenyl) 5-bromo-2-propoxybenzoate is CCCOc1ccc(Br)cc1C(=O)Oc1ccccc1C.
What is the InChIKey of (2-methylphenyl) 5-bromo-2-propoxybenzoate?
The InChIKey is MRLURFYEZXULJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-3-10-20-16-9-8-13(18)11-14(16)17(19)21-15-7-5-4-6-12(15)2/h4-9,11H,3,10H2,1-2H3.
What are the key properties of (2-methylphenyl) 5-bromo-2-propoxybenzoate?
(2-methylphenyl) 5-bromo-2-propoxybenzoate has a molecular weight of 349.22 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 5-bromo-2-propoxybenzoate is sourced from PubChem (CID 23012690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).