4-bromobutyl 3-phenylprop-2-enoate

C13H15BrO2 — CID 72801384

IUPAC4-bromobutyl 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)OCCCCBr
InChIInChI=1S/C13H15BrO2/c14-10-4-5-11-16-13(15)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2
InChIKeyIDIDUXBTQOQREX-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.42
Rot. Bonds6

About 4-bromobutyl 3-phenylprop-2-enoate

4-bromobutyl 3-phenylprop-2-enoate (PubChem CID 72801384) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is 4-bromobutyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name4-bromobutyl 3-phenylprop-2-enoate
PubChem CID72801384
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name4-bromobutyl 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)OCCCCBr
InChIInChI=1S/C13H15BrO2/c14-10-4-5-11-16-13(15)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2
InChIKeyIDIDUXBTQOQREX-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
6-aminohexyl (E)-3-phenylprop-2-enoate;hydrochloride
CID 19066595
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
4-(dimethylamino)butyl (E)-3-phenylprop-2-enoate
CID 21249779
4-(dimethylamino)butyl 3-phenylprop-2-enoate
CID 70229404
14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate
CID 134925812
7-cyclopropylheptyl (E)-3-phenylprop-2-enoate
CID 21445840
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
3-(2-methoxyphenoxy)propyl (E)-3-phenylprop-2-enoate
CID 5357048

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl 3-phenylprop-2-enoate?
The IUPAC name of 4-bromobutyl 3-phenylprop-2-enoate (CID 72801384) is 4-bromobutyl 3-phenylprop-2-enoate.
What is the SMILES notation for 4-bromobutyl 3-phenylprop-2-enoate?
The canonical SMILES for 4-bromobutyl 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)OCCCCBr.
What is the InChIKey of 4-bromobutyl 3-phenylprop-2-enoate?
The InChIKey is IDIDUXBTQOQREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c14-10-4-5-11-16-13(15)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2.
What are the key properties of 4-bromobutyl 3-phenylprop-2-enoate?
4-bromobutyl 3-phenylprop-2-enoate has a molecular weight of 283.16 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl 3-phenylprop-2-enoate is sourced from PubChem (CID 72801384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).