[3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate

C17H13BrO4 — CID 91728177

IUPAC[3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate
SMILESO=C(Oc1cccc(OC(=O)C2CC2)c1)c1ccccc1Br
InChIInChI=1S/C17H13BrO4/c18-15-7-2-1-6-14(15)17(20)22-13-5-3-4-12(10-13)21-16(19)11-8-9-11/h1-7,10-11H,8-9H2
InChIKeyBVHZWKDNOPMZDG-UHFFFAOYSA-N
MW361.19 g/mol
LogP3.98
Rot. Bonds4

About [3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate

[3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate (PubChem CID 91728177) has the molecular formula C17H13BrO4 and a molecular weight of 361.19 g/mol. Its IUPAC name is [3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate
PubChem CID91728177
Molecular FormulaC17H13BrO4
Molecular Weight361.19 g/mol
Exact Mass360.00
IUPAC Name[3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate
SMILESO=C(Oc1cccc(OC(=O)C2CC2)c1)c1ccccc1Br
InChIInChI=1S/C17H13BrO4/c18-15-7-2-1-6-14(15)17(20)22-13-5-3-4-12(10-13)21-16(19)11-8-9-11/h1-7,10-11H,8-9H2
InChIKeyBVHZWKDNOPMZDG-UHFFFAOYSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 53.98
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-aminophenyl) cyclopropanecarboxylate
CID 175156666
(3,4-dichlorophenyl) 2-bromobenzoate
CID 532491
(3-sulfamoylphenyl) cyclopropanecarboxylate
CID 175230114
[4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate
CID 175357791
naphthalen-2-yl cyclopropanecarboxylate
CID 532295
(4-iodophenyl) 2-bromobenzoate
CID 7924344
(3-propylsulfonylphenyl) 2-bromobenzoate
CID 174700750
(3-bromophenyl) 1,1-dioxothiane-4-carboxylate
CID 175573946
[3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate
CID 19205362
(3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate
CID 91698143
[7-(cyclopropanecarbonyloxy)naphthalen-2-yl] cyclopropanecarboxylate
CID 21495442
(2-bromobenzoyl) 2-chlorobenzoate
CID 88812522

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate?
The IUPAC name of [3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate (CID 91728177) is [3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate.
What is the SMILES notation for [3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate?
The canonical SMILES for [3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate is O=C(Oc1cccc(OC(=O)C2CC2)c1)c1ccccc1Br.
What is the InChIKey of [3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate?
The InChIKey is BVHZWKDNOPMZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO4/c18-15-7-2-1-6-14(15)17(20)22-13-5-3-4-12(10-13)21-16(19)11-8-9-11/h1-7,10-11H,8-9H2.
What are the key properties of [3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate?
[3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate has a molecular weight of 361.19 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate is sourced from PubChem (CID 91728177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).