ethyl 2-[(3-chlorophenyl)-hydroxymethyl]prop-2-enoate

C12H13ClO3 — CID 43186472

IUPACethyl 2-[(3-chlorophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO3/c1-3-16-12(15)8(2)11(14)9-5-4-6-10(13)7-9/h4-7,11,14H,2-3H2,1H3
InChIKeyPFQZKPPCYZEHIK-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.49
Rot. Bonds4

About ethyl 2-[(3-chlorophenyl)-hydroxymethyl]prop-2-enoate

ethyl 2-[(3-chlorophenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 43186472) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl 2-[(3-chlorophenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3-chlorophenyl)-hydroxymethyl]prop-2-enoate
PubChem CID43186472
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Nameethyl 2-[(3-chlorophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO3/c1-3-16-12(15)8(2)11(14)9-5-4-6-10(13)7-9/h4-7,11,14H,2-3H2,1H3
InChIKeyPFQZKPPCYZEHIK-UHFFFAOYSA-N
XLogP2.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.49
H-Bond Donors ≤ 51
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 2-[(3-chlorophenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(3-chlorophenyl)-hydroxymethyl]prop-2-enoate (CID 43186472) is ethyl 2-[(3-chlorophenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(3-chlorophenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(3-chlorophenyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OCC)C(O)c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[(3-chlorophenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is PFQZKPPCYZEHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-3-16-12(15)8(2)11(14)9-5-4-6-10(13)7-9/h4-7,11,14H,2-3H2,1H3.
What are the key properties of ethyl 2-[(3-chlorophenyl)-hydroxymethyl]prop-2-enoate?
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 240.69 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chlorophenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 43186472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).