3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid

C15H14N2O4 — CID 76954491

IUPAC3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(OCc2ncccn2)c(C=CC(=O)O)c1
InChIInChI=1S/C15H14N2O4/c1-20-12-4-5-13(11(9-12)3-6-15(18)19)21-10-14-16-7-2-8-17-14/h2-9H,10H2,1H3,(H,18,19)
InChIKeyVMJXFMGWPSKEHK-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.16
Rot. Bonds6

About 3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid

3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 76954491) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID76954491
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(OCc2ncccn2)c(C=CC(=O)O)c1
InChIInChI=1S/C15H14N2O4/c1-20-12-4-5-13(11(9-12)3-6-15(18)19)21-10-14-16-7-2-8-17-14/h2-9H,10H2,1H3,(H,18,19)
InChIKeyVMJXFMGWPSKEHK-UHFFFAOYSA-N
XLogP2.16
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.16
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

(E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699661
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid
CID 76939169
3-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
(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-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855
6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid
CID 54025408
(E)-3-[5-chloro-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 16769761
3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77100285
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683597

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid (CID 76954491) is 3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid is COc1ccc(OCc2ncccn2)c(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is VMJXFMGWPSKEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-20-12-4-5-13(11(9-12)3-6-15(18)19)21-10-14-16-7-2-8-17-14/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid?
3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 286.29 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76954491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).