ethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate

C19H23ClO3 — CID 154713562

IUPACethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCC1=O
InChIInChI=1S/C19H23ClO3/c1-2-23-19(22)9-5-7-16(14-10-12-15(20)13-11-14)17-6-3-4-8-18(17)21/h5,9-13,16-17H,2-4,6-8H2,1H3/b9-5+/t16-,17-/m0/s1
InChIKeyQPXPTEODHHOHLF-ZTXDWSKGSA-N
MW334.84 g/mol
LogP4.69
Rot. Bonds6

About ethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate

ethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate (PubChem CID 154713562) has the molecular formula C19H23ClO3 and a molecular weight of 334.84 g/mol. Its IUPAC name is ethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate
PubChem CID154713562
Molecular FormulaC19H23ClO3
Molecular Weight334.84 g/mol
Exact Mass334.13
IUPAC Nameethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCC1=O
InChIInChI=1S/C19H23ClO3/c1-2-23-19(22)9-5-7-16(14-10-12-15(20)13-11-14)17-6-3-4-8-18(17)21/h5,9-13,16-17H,2-4,6-8H2,1H3/b9-5+/t16-,17-/m0/s1
InChIKeyQPXPTEODHHOHLF-ZTXDWSKGSA-N
XLogP4.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate?
The IUPAC name of ethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate (CID 154713562) is ethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate.
What is the SMILES notation for ethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate?
The canonical SMILES for ethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate is CCOC(=O)/C=C/C[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCC1=O.
What is the InChIKey of ethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate?
The InChIKey is QPXPTEODHHOHLF-ZTXDWSKGSA-N. The full InChI is InChI=1S/C19H23ClO3/c1-2-23-19(22)9-5-7-16(14-10-12-15(20)13-11-14)17-6-3-4-8-18(17)21/h5,9-13,16-17H,2-4,6-8H2,1H3/b9-5+/t16-,17-/m0/s1.
What are the key properties of ethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate?
ethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate has a molecular weight of 334.84 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate is sourced from PubChem (CID 154713562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).