ethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate

C16H16Cl2O2 — CID 173364105

IUPACethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate
SMILESCCOC(=O)C=CC=CC1C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2O2/c1-2-20-16(19)6-4-3-5-11-9-13(11)12-7-8-14(17)15(18)10-12/h3-8,10-11,13H,2,9H2,1H3/t11?,13-/m1/s1
InChIKeyGYRLMCPDFDICRY-GLGOKHISSA-N
MW311.21 g/mol
LogP4.77
Rot. Bonds5

About ethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate

ethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate (PubChem CID 173364105) has the molecular formula C16H16Cl2O2 and a molecular weight of 311.21 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate
PubChem CID173364105
Molecular FormulaC16H16Cl2O2
Molecular Weight311.21 g/mol
Exact Mass310.05
IUPAC Nameethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate
SMILESCCOC(=O)C=CC=CC1C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2O2/c1-2-20-16(19)6-4-3-5-11-9-13(11)12-7-8-14(17)15(18)10-12/h3-8,10-11,13H,2,9H2,1H3/t11?,13-/m1/s1
InChIKeyGYRLMCPDFDICRY-GLGOKHISSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate?
The IUPAC name of ethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate (CID 173364105) is ethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate.
What is the SMILES notation for ethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate?
The canonical SMILES for ethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate is CCOC(=O)C=CC=CC1C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate?
The InChIKey is GYRLMCPDFDICRY-GLGOKHISSA-N. The full InChI is InChI=1S/C16H16Cl2O2/c1-2-20-16(19)6-4-3-5-11-9-13(11)12-7-8-14(17)15(18)10-12/h3-8,10-11,13H,2,9H2,1H3/t11?,13-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate?
ethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate has a molecular weight of 311.21 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate is sourced from PubChem (CID 173364105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).