ethyl (E)-3-[(2R)-8-chloro-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate

C14H15ClO3 — CID 42628321

IUPACethyl (E)-3-[(2R)-8-chloro-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1CCc2cccc(Cl)c2O1
InChIInChI=1S/C14H15ClO3/c1-2-17-13(16)9-8-11-7-6-10-4-3-5-12(15)14(10)18-11/h3-5,8-9,11H,2,6-7H2,1H3/b9-8+/t11-/m1/s1
InChIKeyOYOXEIQSBJFVIA-ANYFNZRUSA-N
MW266.72 g/mol
LogP3.15
Rot. Bonds3

About ethyl (E)-3-[(2R)-8-chloro-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate

ethyl (E)-3-[(2R)-8-chloro-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate (PubChem CID 42628321) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is ethyl (E)-3-[(2R)-8-chloro-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R)-8-chloro-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate
PubChem CID42628321
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Nameethyl (E)-3-[(2R)-8-chloro-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1CCc2cccc(Cl)c2O1
InChIInChI=1S/C14H15ClO3/c1-2-17-13(16)9-8-11-7-6-10-4-3-5-12(15)14(10)18-11/h3-5,8-9,11H,2,6-7H2,1H3/b9-8+/t11-/m1/s1
InChIKeyOYOXEIQSBJFVIA-ANYFNZRUSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2R)-8-chloro-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R)-8-chloro-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate (CID 42628321) is ethyl (E)-3-[(2R)-8-chloro-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R)-8-chloro-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R)-8-chloro-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1CCc2cccc(Cl)c2O1.
What is the InChIKey of ethyl (E)-3-[(2R)-8-chloro-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate?
The InChIKey is OYOXEIQSBJFVIA-ANYFNZRUSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-2-17-13(16)9-8-11-7-6-10-4-3-5-12(15)14(10)18-11/h3-5,8-9,11H,2,6-7H2,1H3/b9-8+/t11-/m1/s1.
What are the key properties of ethyl (E)-3-[(2R)-8-chloro-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate?
ethyl (E)-3-[(2R)-8-chloro-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate has a molecular weight of 266.72 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R)-8-chloro-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate is sourced from PubChem (CID 42628321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).