butyl 3-(4-bromophenyl)prop-2-ynoate

C13H13BrO2 — CID 56964333

IUPACbutyl 3-(4-bromophenyl)prop-2-ynoate
SMILESCCCCOC(=O)C#Cc1ccc(Br)cc1
InChIInChI=1S/C13H13BrO2/c1-2-3-10-16-13(15)9-6-11-4-7-12(14)8-5-11/h4-5,7-8H,2-3,10H2,1H3
InChIKeyAAENVWQVQDGBAT-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.14
Rot. Bonds3

About butyl 3-(4-bromophenyl)prop-2-ynoate

butyl 3-(4-bromophenyl)prop-2-ynoate (PubChem CID 56964333) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is butyl 3-(4-bromophenyl)prop-2-ynoate.

Molecular Properties

Compound Namebutyl 3-(4-bromophenyl)prop-2-ynoate
PubChem CID56964333
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Namebutyl 3-(4-bromophenyl)prop-2-ynoate
SMILESCCCCOC(=O)C#Cc1ccc(Br)cc1
InChIInChI=1S/C13H13BrO2/c1-2-3-10-16-13(15)9-6-11-4-7-12(14)8-5-11/h4-5,7-8H,2-3,10H2,1H3
InChIKeyAAENVWQVQDGBAT-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-phenylprop-2-ynoate
CID 11769566
butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 132916760
4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
CID 2755244
1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene
CID 159599025
octadecyl 4-bromobenzoate
CID 543643
butyl 4-bromo-2-iodobenzoate
CID 177237835
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
CID 91733678
methyl 3-(4-butylphenyl)prop-2-ynoate
CID 146002794
ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate
CID 122647633
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 91731830
butyl 3-(4-bromoanilino)prop-2-enoate
CID 68880644

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-bromophenyl)prop-2-ynoate?
The IUPAC name of butyl 3-(4-bromophenyl)prop-2-ynoate (CID 56964333) is butyl 3-(4-bromophenyl)prop-2-ynoate.
What is the SMILES notation for butyl 3-(4-bromophenyl)prop-2-ynoate?
The canonical SMILES for butyl 3-(4-bromophenyl)prop-2-ynoate is CCCCOC(=O)C#Cc1ccc(Br)cc1.
What is the InChIKey of butyl 3-(4-bromophenyl)prop-2-ynoate?
The InChIKey is AAENVWQVQDGBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2/c1-2-3-10-16-13(15)9-6-11-4-7-12(14)8-5-11/h4-5,7-8H,2-3,10H2,1H3.
What are the key properties of butyl 3-(4-bromophenyl)prop-2-ynoate?
butyl 3-(4-bromophenyl)prop-2-ynoate has a molecular weight of 281.15 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-bromophenyl)prop-2-ynoate is sourced from PubChem (CID 56964333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).