2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid

C14H16O5 — CID 169481023

IUPAC2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
SMILESCCOC(=O)C=Cc1ccc(CC(=O)O)c(OC)c1
InChIInChI=1S/C14H16O5/c1-3-19-14(17)7-5-10-4-6-11(9-13(15)16)12(8-10)18-2/h4-8H,3,9H2,1-2H3,(H,15,16)
InChIKeyAXARYYQYHMFQHG-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.90
Rot. Bonds6

About 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid

2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid (PubChem CID 169481023) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
PubChem CID169481023
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
SMILESCCOC(=O)C=Cc1ccc(CC(=O)O)c(OC)c1
InChIInChI=1S/C14H16O5/c1-3-19-14(17)7-5-10-4-6-11(9-13(15)16)12(8-10)18-2/h4-8H,3,9H2,1-2H3,(H,15,16)
InChIKeyAXARYYQYHMFQHG-UHFFFAOYSA-N
XLogP1.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 169480785
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;naphthalene
CID 175420096
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate
CID 174848197
ethyl (Z)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 92908749
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197
ethyl (E)-3-(6-amino-5-methoxy-3-pyridinyl)prop-2-enoate
CID 66961501
ethyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
CID 169481017

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid (CID 169481023) is 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid is CCOC(=O)C=Cc1ccc(CC(=O)O)c(OC)c1.
What is the InChIKey of 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid?
The InChIKey is AXARYYQYHMFQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-19-14(17)7-5-10-4-6-11(9-13(15)16)12(8-10)18-2/h4-8H,3,9H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid?
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid has a molecular weight of 264.28 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 169481023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).