ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate

C14H16O4 — CID 169480754

IUPACethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccccc1CC(=O)OC
InChIInChI=1S/C14H16O4/c1-3-18-13(15)9-8-11-6-4-5-7-12(11)10-14(16)17-2/h4-9H,3,10H2,1-2H3
InChIKeyPBIXZPQABINPPO-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.98
Rot. Bonds5

About ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate

ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate (PubChem CID 169480754) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
PubChem CID169480754
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccccc1CC(=O)OC
InChIInChI=1S/C14H16O4/c1-3-18-13(15)9-8-11-6-4-5-7-12(11)10-14(16)17-2/h4-9H,3,10H2,1-2H3
InChIKeyPBIXZPQABINPPO-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate
CID 102577172
methyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate
CID 169482244
ethyl 3-[2-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 169481272
ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate
CID 101402562
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
(2R)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 122211576
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl (E)-3-(2-methylselanylphenyl)prop-2-enoate
CID 134890301
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate (CID 169480754) is ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccccc1CC(=O)OC.
What is the InChIKey of ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate?
The InChIKey is PBIXZPQABINPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-18-13(15)9-8-11-6-4-5-7-12(11)10-14(16)17-2/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate?
ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 169480754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).