2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid

C14H16O5 — CID 102170407

IUPAC2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
SMILESCCOC(=O)/C=C/c1ccc(OC)cc1CC(=O)O
InChIInChI=1S/C14H16O5/c1-3-19-14(17)7-5-10-4-6-12(18-2)8-11(10)9-13(15)16/h4-8H,3,9H2,1-2H3,(H,15,16)/b7-5+
InChIKeyIVKIIFFBMQTTEA-FNORWQNLSA-N
MW264.28 g/mol
LogP1.90
Rot. Bonds6

About 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid

2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid (PubChem CID 102170407) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
PubChem CID102170407
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
SMILESCCOC(=O)/C=C/c1ccc(OC)cc1CC(=O)O
InChIInChI=1S/C14H16O5/c1-3-19-14(17)7-5-10-4-6-12(18-2)8-11(10)9-13(15)16/h4-8H,3,9H2,1-2H3,(H,15,16)/b7-5+
InChIKeyIVKIIFFBMQTTEA-FNORWQNLSA-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

ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
CID 12955068
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
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-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
ethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate
CID 166278174
ethyl 3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]prop-2-enoate
CID 169481027
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid
CID 169480725
ethyl (E)-3-(7-methoxy-2-methylquinolin-4-yl)prop-2-enoate
CID 82580013
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid
CID 135065168
ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate
CID 142796744
ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
CID 83766867

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid (CID 102170407) is 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid is CCOC(=O)/C=C/c1ccc(OC)cc1CC(=O)O.
What is the InChIKey of 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid?
The InChIKey is IVKIIFFBMQTTEA-FNORWQNLSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-19-14(17)7-5-10-4-6-12(18-2)8-11(10)9-13(15)16/h4-8H,3,9H2,1-2H3,(H,15,16)/b7-5+.
What are the key properties of 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid?
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-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-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid is sourced from PubChem (CID 102170407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).