ethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate

C25H27ClO4 — CID 163608414

IUPACethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate
SMILESC=CC(Cc1cc(C(=O)OCC)ccc1C(=C)C)c1cc(C(=O)OCC)ccc1Cl
InChIInChI=1S/C25H27ClO4/c1-6-17(22-15-19(10-12-23(22)26)25(28)30-8-3)13-20-14-18(24(27)29-7-2)9-11-21(20)16(4)5/h6,9-12,14-15,17H,1,4,7-8,13H2,2-3,5H3
InChIKeyIDAGATYXEMRJFN-UHFFFAOYSA-N
MW426.94 g/mol
LogP6.24
Rot. Bonds9

About ethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate

ethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate (PubChem CID 163608414) has the molecular formula C25H27ClO4 and a molecular weight of 426.94 g/mol. Its IUPAC name is ethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate
PubChem CID163608414
Molecular FormulaC25H27ClO4
Molecular Weight426.94 g/mol
Exact Mass426.16
IUPAC Nameethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate
SMILESC=CC(Cc1cc(C(=O)OCC)ccc1C(=C)C)c1cc(C(=O)OCC)ccc1Cl
InChIInChI=1S/C25H27ClO4/c1-6-17(22-15-19(10-12-23(22)26)25(28)30-8-3)13-20-14-18(24(27)29-7-2)9-11-21(20)16(4)5/h6,9-12,14-15,17H,1,4,7-8,13H2,2-3,5H3
InChIKeyIDAGATYXEMRJFN-UHFFFAOYSA-N
XLogP6.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate 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 4-acetyl-3-chlorobenzoate
CID 163253641
ethyl 4-chloro-3-(3-oxopropyl)benzoate
CID 134645158
ethyl 3-chloro-4-propanoylbenzoate
CID 134642129
ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134643165
ethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate
CID 68802326
ethyl 4-chloro-3-ethylsulfanylbenzoate
CID 91876324
1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate
CID 174633314
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
CID 87277045
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
ethyl 4-(3-methylbut-3-enyl)benzoate
CID 24721809
ethyl 4-acetyl-3-bromobenzoate
CID 70257309

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate?
The IUPAC name of ethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate (CID 163608414) is ethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate.
What is the SMILES notation for ethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate?
The canonical SMILES for ethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate is C=CC(Cc1cc(C(=O)OCC)ccc1C(=C)C)c1cc(C(=O)OCC)ccc1Cl.
What is the InChIKey of ethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate?
The InChIKey is IDAGATYXEMRJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClO4/c1-6-17(22-15-19(10-12-23(22)26)25(28)30-8-3)13-20-14-18(24(27)29-7-2)9-11-21(20)16(4)5/h6,9-12,14-15,17H,1,4,7-8,13H2,2-3,5H3.
What are the key properties of ethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate?
ethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate has a molecular weight of 426.94 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate is sourced from PubChem (CID 163608414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).