ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate

C12H13ClO3 — CID 10083032

IUPACethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(=C/O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3/c1-2-16-12(15)10(8-14)7-9-3-5-11(13)6-4-9/h3-6,8,14H,2,7H2,1H3/b10-8+
InChIKeyDYSOIFFMNLDMNZ-CSKARUKUSA-N
MW240.69 g/mol
LogP2.89
Rot. Bonds4

About ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate

ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate (PubChem CID 10083032) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate
PubChem CID10083032
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Nameethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(=C/O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3/c1-2-16-12(15)10(8-14)7-9-3-5-11(13)6-4-9/h3-6,8,14H,2,7H2,1H3/b10-8+
InChIKeyDYSOIFFMNLDMNZ-CSKARUKUSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate
CID 10377061
ethyl 2-[(4-chlorophenyl)methylidene]butanoate
CID 67451347
ethyl 3-[[2-(4-chlorophenyl)acetyl]amino]-2-oxopropanoate
CID 165091165
diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate
CID 10732814
2-(4-chlorophenyl)-N-ethoxyacetamide
CID 25353081
ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927
ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate
CID 14294107
methyl 6-chloro-5-(2-ethoxycarbonyl-3-hydroxyprop-2-enyl)pyridine-2-carboxylate
CID 173140587
ethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate
CID 10355343
ethyl (E)-3-hydroxy-2-[(3-phenylmethoxyphenyl)methyl]prop-2-enoate
CID 10543118
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate (CID 10083032) is ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate is CCOC(=O)/C(=C/O)Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate?
The InChIKey is DYSOIFFMNLDMNZ-CSKARUKUSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-2-16-12(15)10(8-14)7-9-3-5-11(13)6-4-9/h3-6,8,14H,2,7H2,1H3/b10-8+.
What are the key properties of ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate?
ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate has a molecular weight of 240.69 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 10083032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).