(4-methoxyphenyl) 5-bromo-2-propoxybenzoate

C17H17BrO4 — CID 23012710

IUPAC(4-methoxyphenyl) 5-bromo-2-propoxybenzoate
SMILESCCCOc1ccc(Br)cc1C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C17H17BrO4/c1-3-10-21-16-9-4-12(18)11-15(16)17(19)22-14-7-5-13(20-2)6-8-14/h4-9,11H,3,10H2,1-2H3
InChIKeyURXMWOVUGSRPAI-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.47
Rot. Bonds6

About (4-methoxyphenyl) 5-bromo-2-propoxybenzoate

(4-methoxyphenyl) 5-bromo-2-propoxybenzoate (PubChem CID 23012710) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is (4-methoxyphenyl) 5-bromo-2-propoxybenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 5-bromo-2-propoxybenzoate
PubChem CID23012710
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Name(4-methoxyphenyl) 5-bromo-2-propoxybenzoate
SMILESCCCOc1ccc(Br)cc1C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C17H17BrO4/c1-3-10-21-16-9-4-12(18)11-15(16)17(19)22-14-7-5-13(20-2)6-8-14/h4-9,11H,3,10H2,1-2H3
InChIKeyURXMWOVUGSRPAI-UHFFFAOYSA-N
XLogP4.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
[4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate
CID 17087303
[4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate
CID 17151537
4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid
CID 54854392
(2-methylphenyl) 5-bromo-2-propoxybenzoate
CID 23012690
(4-methoxyphenyl) 2,5-dibromobenzoate
CID 990766
5-bromo-2-butoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 17230348
1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one
CID 82051163
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-2-(2-methoxyethoxy)-N'-[2-(4-methoxyphenoxy)acetyl]benzohydrazide
CID 17357334
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 5-bromo-2-propoxybenzoate?
The IUPAC name of (4-methoxyphenyl) 5-bromo-2-propoxybenzoate (CID 23012710) is (4-methoxyphenyl) 5-bromo-2-propoxybenzoate.
What is the SMILES notation for (4-methoxyphenyl) 5-bromo-2-propoxybenzoate?
The canonical SMILES for (4-methoxyphenyl) 5-bromo-2-propoxybenzoate is CCCOc1ccc(Br)cc1C(=O)Oc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl) 5-bromo-2-propoxybenzoate?
The InChIKey is URXMWOVUGSRPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-3-10-21-16-9-4-12(18)11-15(16)17(19)22-14-7-5-13(20-2)6-8-14/h4-9,11H,3,10H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 5-bromo-2-propoxybenzoate?
(4-methoxyphenyl) 5-bromo-2-propoxybenzoate has a molecular weight of 365.22 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 5-bromo-2-propoxybenzoate is sourced from PubChem (CID 23012710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).