prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate

C17H13BrO3 — CID 91683305

IUPACprop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate
SMILESC#CCOC(=O)c1ccc(OCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H13BrO3/c1-2-10-20-17(19)14-6-8-16(9-7-14)21-12-13-4-3-5-15(18)11-13/h1,3-9,11H,10,12H2
InChIKeySFBZGXKCFSQJKI-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.82
Rot. Bonds5

About prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate

prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate (PubChem CID 91683305) has the molecular formula C17H13BrO3 and a molecular weight of 345.19 g/mol. Its IUPAC name is prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate
PubChem CID91683305
Molecular FormulaC17H13BrO3
Molecular Weight345.19 g/mol
Exact Mass344.00
IUPAC Nameprop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate
SMILESC#CCOC(=O)c1ccc(OCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H13BrO3/c1-2-10-20-17(19)14-6-8-16(9-7-14)21-12-13-4-3-5-15(18)11-13/h1,3-9,11H,10,12H2
InChIKeySFBZGXKCFSQJKI-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromophenyl)methoxy]benzamide
CID 26051380
prop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate
CID 91683339
prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate
CID 13176547
1-bromo-3-[(4-fluorophenoxy)methyl]benzene
CID 60643983
prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate
CID 91681581
(3-bromophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7209518
prop-2-ynyl 3-(bromomethyl)benzoate
CID 82534112
(3-bromophenyl)methyl prop-2-ynoate
CID 175311975
1-bromo-3-[(4-iodophenoxy)methyl]benzene
CID 60645515
1-bromo-3-[(4-chlorophenoxy)methyl]benzene
CID 60643956
3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid
CID 114103542
4-[(3-bromophenyl)methoxy]-2-fluorobenzoic acid
CID 113437320

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate?
The IUPAC name of prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate (CID 91683305) is prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate.
What is the SMILES notation for prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate?
The canonical SMILES for prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate is C#CCOC(=O)c1ccc(OCc2cccc(Br)c2)cc1.
What is the InChIKey of prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate?
The InChIKey is SFBZGXKCFSQJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO3/c1-2-10-20-17(19)14-6-8-16(9-7-14)21-12-13-4-3-5-15(18)11-13/h1,3-9,11H,10,12H2.
What are the key properties of prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate?
prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate has a molecular weight of 345.19 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate is sourced from PubChem (CID 91683305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).