ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate

C13H16O5 — CID 174504187

IUPACethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(O)c(OC)c1OC
InChIInChI=1S/C13H16O5/c1-4-18-11(15)8-6-9-5-7-10(14)13(17-3)12(9)16-2/h5-8,14H,4H2,1-3H3
InChIKeyKLOYNJWZFBONLT-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.99
Rot. Bonds5

About ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate

ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 174504187) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID174504187
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(O)c(OC)c1OC
InChIInChI=1S/C13H16O5/c1-4-18-11(15)8-6-9-5-7-10(14)13(17-3)12(9)16-2/h5-8,14H,4H2,1-3H3
InChIKeyKLOYNJWZFBONLT-UHFFFAOYSA-N
XLogP1.99
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643
ethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate
CID 57264189
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate
CID 87973811
ethyl 3-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)prop-2-enoate
CID 76832044
ethyl 3-(4-aminonaphthalen-1-yl)prop-2-enoate
CID 169480916
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate (CID 174504187) is ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate is CCOC(=O)C=Cc1ccc(O)c(OC)c1OC.
What is the InChIKey of ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is KLOYNJWZFBONLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-18-11(15)8-6-9-5-7-10(14)13(17-3)12(9)16-2/h5-8,14H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate?
ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 252.27 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 174504187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).