ethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate

C13H13ClO4 — CID 67389937

IUPACethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OC(C)=O)cc1Cl
InChIInChI=1S/C13H13ClO4/c1-3-17-13(16)7-5-10-4-6-11(8-12(10)14)18-9(2)15/h4-8H,3H2,1-2H3/b7-5+
InChIKeyAVHHVXIGRJSKRZ-FNORWQNLSA-N
MW268.70 g/mol
LogP2.84
Rot. Bonds4

About ethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate

ethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate (PubChem CID 67389937) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is ethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate
PubChem CID67389937
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Nameethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OC(C)=O)cc1Cl
InChIInChI=1S/C13H13ClO4/c1-3-17-13(16)7-5-10-4-6-11(8-12(10)14)18-9(2)15/h4-8H,3H2,1-2H3/b7-5+
InChIKeyAVHHVXIGRJSKRZ-FNORWQNLSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
CID 12955068
ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate
CID 169480260
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate
CID 58022594
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate (CID 67389937) is ethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(OC(C)=O)cc1Cl.
What is the InChIKey of ethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate?
The InChIKey is AVHHVXIGRJSKRZ-FNORWQNLSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-3-17-13(16)7-5-10-4-6-11(8-12(10)14)18-9(2)15/h4-8H,3H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate?
ethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate has a molecular weight of 268.70 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 67389937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).