benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate

C17H13ClO3 — CID 71623704

IUPACbenzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H13ClO3/c18-15-9-6-13(7-10-15)8-11-16(19)17(20)21-12-14-4-2-1-3-5-14/h1-11H,12H2/b11-8+
InChIKeyTXUZDXXWZJGKAC-DHZHZOJOSA-N
MW300.74 g/mol
LogP3.67
Rot. Bonds5

About benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate

benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate (PubChem CID 71623704) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate.

Molecular Properties

Compound Namebenzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
PubChem CID71623704
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Namebenzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H13ClO3/c18-15-9-6-13(7-10-15)8-11-16(19)17(20)21-12-14-4-2-1-3-5-14/h1-11H,12H2/b11-8+
InChIKeyTXUZDXXWZJGKAC-DHZHZOJOSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-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

(4-chlorophenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 14204374
methyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 11736256
(E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid
CID 82185712
(E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195946
dibenzyl 2-(2-phenylethenyl)but-2-enedioate
CID 174770174
benzyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370884
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate
CID 141299715
benzyl 2-chloro-2-oxoacetate
CID 11019858
(4-chlorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4050081
(E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate
CID 139253150

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate?
The IUPAC name of benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate (CID 71623704) is benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate.
What is the SMILES notation for benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate?
The canonical SMILES for benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate is O=C(/C=C/c1ccc(Cl)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate?
The InChIKey is TXUZDXXWZJGKAC-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H13ClO3/c18-15-9-6-13(7-10-15)8-11-16(19)17(20)21-12-14-4-2-1-3-5-14/h1-11H,12H2/b11-8+.
What are the key properties of benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate?
benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate has a molecular weight of 300.74 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate is sourced from PubChem (CID 71623704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).