ethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate

C15H19BrO4 — CID 102109372

IUPACethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate
SMILESCCOC(=O)/C=C(/CC(OC)c1ccc(Br)cc1)OC
InChIInChI=1S/C15H19BrO4/c1-4-20-15(17)10-13(18-2)9-14(19-3)11-5-7-12(16)8-6-11/h5-8,10,14H,4,9H2,1-3H3/b13-10-
InChIKeyBRSLBBLFIGBYMC-RAXLEYEMSA-N
MW343.22 g/mol
LogP3.62
Rot. Bonds7

About ethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate

ethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate (PubChem CID 102109372) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is ethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate
PubChem CID102109372
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Nameethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate
SMILESCCOC(=O)/C=C(/CC(OC)c1ccc(Br)cc1)OC
InChIInChI=1S/C15H19BrO4/c1-4-20-15(17)10-13(18-2)9-14(19-3)11-5-7-12(16)8-6-11/h5-8,10,14H,4,9H2,1-3H3/b13-10-
InChIKeyBRSLBBLFIGBYMC-RAXLEYEMSA-N
XLogP3.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate?
The IUPAC name of ethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate (CID 102109372) is ethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate.
What is the SMILES notation for ethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate?
The canonical SMILES for ethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate is CCOC(=O)/C=C(/CC(OC)c1ccc(Br)cc1)OC.
What is the InChIKey of ethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate?
The InChIKey is BRSLBBLFIGBYMC-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-4-20-15(17)10-13(18-2)9-14(19-3)11-5-7-12(16)8-6-11/h5-8,10,14H,4,9H2,1-3H3/b13-10-.
What are the key properties of ethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate?
ethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate has a molecular weight of 343.22 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate is sourced from PubChem (CID 102109372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).