[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate

C20H19BrO5 — CID 17178819

IUPAC[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(C(=O)OCC3CCCO3)c2)cc1Br
InChIInChI=1S/C20H19BrO5/c1-13-7-8-15(11-18(13)21)20(23)26-16-5-2-4-14(10-16)19(22)25-12-17-6-3-9-24-17/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3
InChIKeyNRZVPWWMWZWCHR-UHFFFAOYSA-N
MW419.27 g/mol
LogP4.31
Rot. Bonds5

About [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate

[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate (PubChem CID 17178819) has the molecular formula C20H19BrO5 and a molecular weight of 419.27 g/mol. Its IUPAC name is [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate.

Molecular Properties

Compound Name[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate
PubChem CID17178819
Molecular FormulaC20H19BrO5
Molecular Weight419.27 g/mol
Exact Mass418.04
IUPAC Name[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(C(=O)OCC3CCCO3)c2)cc1Br
InChIInChI=1S/C20H19BrO5/c1-13-7-8-15(11-18(13)21)20(23)26-16-5-2-4-14(10-16)19(22)25-12-17-6-3-9-24-17/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3
InChIKeyNRZVPWWMWZWCHR-UHFFFAOYSA-N
XLogP4.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17178841
oxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17178822
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17201532
oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate
CID 17178851
oxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate
CID 17178879
(3-methylphenyl) 3-bromo-4-methylbenzoate
CID 23011064
oxan-2-ylmethyl 3-amino-4-methylbenzoate
CID 60730857
[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 17178797
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17201510
oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate
CID 60730484
oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate
CID 55032168
oxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2966209

Frequently Asked Questions

What is the IUPAC name of [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate?
The IUPAC name of [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate (CID 17178819) is [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate.
What is the SMILES notation for [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate?
The canonical SMILES for [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate is Cc1ccc(C(=O)Oc2cccc(C(=O)OCC3CCCO3)c2)cc1Br.
What is the InChIKey of [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate?
The InChIKey is NRZVPWWMWZWCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO5/c1-13-7-8-15(11-18(13)21)20(23)26-16-5-2-4-14(10-16)19(22)25-12-17-6-3-9-24-17/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3.
What are the key properties of [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate?
[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate has a molecular weight of 419.27 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate is sourced from PubChem (CID 17178819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).