ethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate

C12H11ClO5 — CID 67387984

IUPACethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(=C\O)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H11ClO5/c1-2-16-12(15)8(5-14)7-3-10-11(4-9(7)13)18-6-17-10/h3-5,14H,2,6H2,1H3/b8-5-
InChIKeyPWVGOARLPPERNX-YVMONPNESA-N
MW270.67 g/mol
LogP2.53
Rot. Bonds3

About ethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate

ethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate (PubChem CID 67387984) has the molecular formula C12H11ClO5 and a molecular weight of 270.67 g/mol. Its IUPAC name is ethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate
PubChem CID67387984
Molecular FormulaC12H11ClO5
Molecular Weight270.67 g/mol
Exact Mass270.03
IUPAC Nameethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(=C\O)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H11ClO5/c1-2-16-12(15)8(5-14)7-3-10-11(4-9(7)13)18-6-17-10/h3-5,14H,2,6H2,1H3/b8-5-
InChIKeyPWVGOARLPPERNX-YVMONPNESA-N
XLogP2.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate (CID 67387984) is ethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate is CCOC(=O)/C(=C\O)c1cc2c(cc1Cl)OCO2.
What is the InChIKey of ethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate?
The InChIKey is PWVGOARLPPERNX-YVMONPNESA-N. The full InChI is InChI=1S/C12H11ClO5/c1-2-16-12(15)8(5-14)7-3-10-11(4-9(7)13)18-6-17-10/h3-5,14H,2,6H2,1H3/b8-5-.
What are the key properties of ethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate?
ethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate has a molecular weight of 270.67 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 67387984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).