propan-2-yl 2-(3-bromophenoxy)prop-2-enoate

C12H13BrO3 — CID 175389875

IUPACpropan-2-yl 2-(3-bromophenoxy)prop-2-enoate
SMILESC=C(Oc1cccc(Br)c1)C(=O)OC(C)C
InChIInChI=1S/C12H13BrO3/c1-8(2)15-12(14)9(3)16-11-6-4-5-10(13)7-11/h4-8H,3H2,1-2H3
InChIKeyCVYASKCAISTYEN-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.29
Rot. Bonds4

About propan-2-yl 2-(3-bromophenoxy)prop-2-enoate

propan-2-yl 2-(3-bromophenoxy)prop-2-enoate (PubChem CID 175389875) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is propan-2-yl 2-(3-bromophenoxy)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-bromophenoxy)prop-2-enoate
PubChem CID175389875
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Namepropan-2-yl 2-(3-bromophenoxy)prop-2-enoate
SMILESC=C(Oc1cccc(Br)c1)C(=O)OC(C)C
InChIInChI=1S/C12H13BrO3/c1-8(2)15-12(14)9(3)16-11-6-4-5-10(13)7-11/h4-8H,3H2,1-2H3
InChIKeyCVYASKCAISTYEN-UHFFFAOYSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-bromophenyl) 2,2-diphenylacetate
CID 19114604
(3-bromophenyl) 2-hydroxyacetate
CID 130732790
(3-bromophenyl) 1-methylcyclopropane-1-carboxylate
CID 67255630
(3-bromophenyl) N-(1-aminopropan-2-yl)carbamate
CID 83826083
2-(3-bromophenoxy)-N,N-dimethylpropanamide
CID 43085551
(7-methoxynaphthalen-2-yl) 2-(3-bromophenoxy)acetate
CID 7581544
(3-bromophenoxy)-methylphosphinic acid
CID 174796798
4-(3-bromophenoxy)-4-oxobutanoic acid
CID 82123982
1-bromo-3-(1-cyclohexylethoxy)benzene
CID 126754548
[(1S)-1-(3-bromophenoxy)ethyl]cycloheptane
CID 126753998
phenyl 2-phenoxyprop-2-enoate
CID 141223374
2-(3-bromophenoxy)-1-(4-methylphenyl)propan-1-one
CID 60625693

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-bromophenoxy)prop-2-enoate?
The IUPAC name of propan-2-yl 2-(3-bromophenoxy)prop-2-enoate (CID 175389875) is propan-2-yl 2-(3-bromophenoxy)prop-2-enoate.
What is the SMILES notation for propan-2-yl 2-(3-bromophenoxy)prop-2-enoate?
The canonical SMILES for propan-2-yl 2-(3-bromophenoxy)prop-2-enoate is C=C(Oc1cccc(Br)c1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(3-bromophenoxy)prop-2-enoate?
The InChIKey is CVYASKCAISTYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-8(2)15-12(14)9(3)16-11-6-4-5-10(13)7-11/h4-8H,3H2,1-2H3.
What are the key properties of propan-2-yl 2-(3-bromophenoxy)prop-2-enoate?
propan-2-yl 2-(3-bromophenoxy)prop-2-enoate has a molecular weight of 285.14 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-bromophenoxy)prop-2-enoate is sourced from PubChem (CID 175389875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).