Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate

C12H13ClO3 — CID 11402215

IUPACethyl 2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoate
SMILESCCOC(=O)C(=C)C(C1=CC=CC=C1Cl)O
InChIInChI=1S/C12H13ClO3/c1-3-16-12(15)8(2)11(14)9-6-4-5-7-10(9)13/h4-7,11,14H,2-3H2,1H3
InChIKeyBSRPDXCMAOIUOO-UHFFFAOYSA-N
MW240.68 g/mol
LogP2.50
Rot. Bonds5

About Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate

Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate (PubChem CID 11402215) has the molecular formula C12H13ClO3 and a molecular weight of 240.68 g/mol. Its IUPAC name is ethyl 2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound NameEthyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate
PubChem CID11402215
Molecular FormulaC12H13ClO3
Molecular Weight240.68 g/mol
Exact Mass240.06
IUPAC Nameethyl 2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoate
SMILESCCOC(=O)C(=C)C(C1=CC=CC=C1Cl)O
InChIInChI=1S/C12H13ClO3/c1-3-16-12(15)8(2)11(14)9-6-4-5-7-10(9)13/h4-7,11,14H,2-3H2,1H3
InChIKeyBSRPDXCMAOIUOO-UHFFFAOYSA-N
XLogP2.50
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity265

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.68
LogP ≤ 52.50
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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Related Compounds

Ethyl 3-phenylhydracrylate, (+-)-
CID 99818
Losigamone
CID 10131269
2-Chloromandelic acid
CID 97720
Methyl 3-hydroxy-3-phenylpropanoate
CID 347841
Ethyl 3-phenylhydracrylate, (S)-
CID 853697
Ethyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
CID 11127932
4-(3-chlorophenyl)-2-(hydroxymethyl)-2H-furan-5-one
CID 487986
Ethyl 3-phenylhydracrylate, (R)-
CID 853698
(S)-2-Chloromandelic acid
CID 6922874
2(5H)-Furanone, 5-[(R)-(2-chlorophenyl)hydroxymethyl]-4-methoxy-, (5S)-rel-
CID 60572
Ethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate
CID 118722957
Ethyl 2-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate
CID 118722958

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate?
The IUPAC name of Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate (CID 11402215) is ethyl 2-[(2-chlorophenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate?
The canonical SMILES for Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate is CCOC(=O)C(=C)C(C1=CC=CC=C1Cl)O.
What is the InChIKey of Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate?
The InChIKey is BSRPDXCMAOIUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-3-16-12(15)8(2)11(14)9-6-4-5-7-10(9)13/h4-7,11,14H,2-3H2,1H3.
What are the key properties of Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate?
Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate has a molecular weight of 240.68 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate is sourced from PubChem (CID 11402215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).