1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate

C14H11BrO2 — CID 11833161

IUPAC1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate
SMILESC=CC#CC(OC(=O)/C=C\Br)c1ccccc1
InChIInChI=1S/C14H11BrO2/c1-2-3-9-13(17-14(16)10-11-15)12-7-5-4-6-8-12/h2,4-8,10-11,13H,1H2/b11-10-
InChIKeyPYIOOPXLXOOGEK-KHPPLWFESA-N
MW291.14 g/mol
LogP3.37
Rot. Bonds3

About 1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate

1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate (PubChem CID 11833161) has the molecular formula C14H11BrO2 and a molecular weight of 291.14 g/mol. Its IUPAC name is 1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate.

Molecular Properties

Compound Name1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate
PubChem CID11833161
Molecular FormulaC14H11BrO2
Molecular Weight291.14 g/mol
Exact Mass289.99
IUPAC Name1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate
SMILESC=CC#CC(OC(=O)/C=C\Br)c1ccccc1
InChIInChI=1S/C14H11BrO2/c1-2-3-9-13(17-14(16)10-11-15)12-7-5-4-6-8-12/h2,4-8,10-11,13H,1H2/b11-10-
InChIKeyPYIOOPXLXOOGEK-KHPPLWFESA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[bromo(phenyl)methyl] but-2-enedioate
CID 54262227
dibenzhydryl (E)-but-2-enedioate
CID 19073748
(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
CID 18458468
[(1R)-1-phenylbut-3-enyl] prop-2-enoate
CID 11195026
1-phenylbut-3-enyl carbamate
CID 126509930
1-phenylethyl prop-2-enoate
CID 175321764
(Z,1S,8R)-1,8-diphenyloct-4-en-2,6-diyne-1,8-diol
CID 11029274
[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
CID 16752336
ethenyl 1-phenylethyl carbonate
CID 11008749
methyl [(1S)-1-phenylhept-2-ynyl] carbonate
CID 102499656
1-phenylprop-2-enyl (Z)-hex-2-enoate
CID 25179403
[(2-chlorophenyl)-phenylmethyl] prop-2-enoate
CID 150814441

Frequently Asked Questions

What is the IUPAC name of 1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate?
The IUPAC name of 1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate (CID 11833161) is 1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate.
What is the SMILES notation for 1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate?
The canonical SMILES for 1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate is C=CC#CC(OC(=O)/C=C\Br)c1ccccc1.
What is the InChIKey of 1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate?
The InChIKey is PYIOOPXLXOOGEK-KHPPLWFESA-N. The full InChI is InChI=1S/C14H11BrO2/c1-2-3-9-13(17-14(16)10-11-15)12-7-5-4-6-8-12/h2,4-8,10-11,13H,1H2/b11-10-.
What are the key properties of 1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate?
1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate has a molecular weight of 291.14 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate is sourced from PubChem (CID 11833161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).