3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid

C14H14O4 — CID 76939169

IUPAC3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid
SMILESCC#CCOc1ccc(OC)cc1C=CC(=O)O
InChIInChI=1S/C14H14O4/c1-3-4-9-18-13-7-6-12(17-2)10-11(13)5-8-14(15)16/h5-8,10H,9H2,1-2H3,(H,15,16)
InChIKeyLIOQVJIIDWVVAD-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.20
Rot. Bonds5

About 3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid

3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid (PubChem CID 76939169) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid
PubChem CID76939169
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid
SMILESCC#CCOc1ccc(OC)cc1C=CC(=O)O
InChIInChI=1S/C14H14O4/c1-3-4-9-18-13-7-6-12(17-2)10-11(13)5-8-14(15)16/h5-8,10H,9H2,1-2H3,(H,15,16)
InChIKeyLIOQVJIIDWVVAD-UHFFFAOYSA-N
XLogP2.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 76939182
3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 76954491
(E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid
CID 106454077
(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 43267848
(E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid
CID 58121338
(E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid
CID 107692324
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855
(E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid
CID 104808445
6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid
CID 54025408
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899

Frequently Asked Questions

What is the IUPAC name of 3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid (CID 76939169) is 3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid is CC#CCOc1ccc(OC)cc1C=CC(=O)O.
What is the InChIKey of 3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid?
The InChIKey is LIOQVJIIDWVVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-3-4-9-18-13-7-6-12(17-2)10-11(13)5-8-14(15)16/h5-8,10H,9H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid?
3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid has a molecular weight of 246.26 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 76939169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).