ethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate

C21H21ClO4 — CID 54115505

IUPACethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate
SMILESCCOC(=O)C(C)=Cc1cc(C(=O)OCC)c(Cl)c(-c2ccccc2)c1
InChIInChI=1S/C21H21ClO4/c1-4-25-20(23)14(3)11-15-12-17(16-9-7-6-8-10-16)19(22)18(13-15)21(24)26-5-2/h6-13H,4-5H2,1-3H3
InChIKeyNKAZKQLSUCTQML-UHFFFAOYSA-N
MW372.85 g/mol
LogP5.15
Rot. Bonds6

About ethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate

ethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate (PubChem CID 54115505) has the molecular formula C21H21ClO4 and a molecular weight of 372.85 g/mol. Its IUPAC name is ethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate
PubChem CID54115505
Molecular FormulaC21H21ClO4
Molecular Weight372.85 g/mol
Exact Mass372.11
IUPAC Nameethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate
SMILESCCOC(=O)C(C)=Cc1cc(C(=O)OCC)c(Cl)c(-c2ccccc2)c1
InChIInChI=1S/C21H21ClO4/c1-4-25-20(23)14(3)11-15-12-17(16-9-7-6-8-10-16)19(22)18(13-15)21(24)26-5-2/h6-13H,4-5H2,1-3H3
InChIKeyNKAZKQLSUCTQML-UHFFFAOYSA-N
XLogP5.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.85
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate 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

ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 139784419
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
ethyl 4-chloro-8-phenylquinoline-3-carboxylate
CID 18549723
ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate
CID 10614988
(E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate
CID 158440424
ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate
CID 104503552
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate
CID 10500140
diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate
CID 138461804
ethyl 2-(2-phenylphenyl)but-2-enoate
CID 141332737
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 67318536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate?
The IUPAC name of ethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate (CID 54115505) is ethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate.
What is the SMILES notation for ethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate?
The canonical SMILES for ethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate is CCOC(=O)C(C)=Cc1cc(C(=O)OCC)c(Cl)c(-c2ccccc2)c1.
What is the InChIKey of ethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate?
The InChIKey is NKAZKQLSUCTQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO4/c1-4-25-20(23)14(3)11-15-12-17(16-9-7-6-8-10-16)19(22)18(13-15)21(24)26-5-2/h6-13H,4-5H2,1-3H3.
What are the key properties of ethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate?
ethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate has a molecular weight of 372.85 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-3-phenylbenzoate is sourced from PubChem (CID 54115505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).