3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid

C15H13NO3 — CID 79800407

IUPAC3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCc2ccccc2)cn1
InChIInChI=1S/C15H13NO3/c17-15(18)9-7-13-6-8-14(10-16-13)19-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,17,18)
InChIKeyTXXIBWRPHNCMNX-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.76
Rot. Bonds5

About 3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid

3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid (PubChem CID 79800407) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
PubChem CID79800407
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCc2ccccc2)cn1
InChIInChI=1S/C15H13NO3/c17-15(18)9-7-13-6-8-14(10-16-13)19-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,17,18)
InChIKeyTXXIBWRPHNCMNX-UHFFFAOYSA-N
XLogP2.76
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 129315372
3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800410
pentan-2-yl (Z)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoate
CID 163782378
(E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
CID 112641188
3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799402
3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800498
3-[5-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid
CID 79800146
3-[5-(2-thiophen-3-ylethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800765
(E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid
CID 114850433
3-(8-phenylmethoxyquinolin-2-yl)prop-2-enoic acid
CID 68678166
3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800497
3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799581

Frequently Asked Questions

What is the IUPAC name of 3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid?
The IUPAC name of 3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid (CID 79800407) is 3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid is O=C(O)C=Cc1ccc(OCc2ccccc2)cn1.
What is the InChIKey of 3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid?
The InChIKey is TXXIBWRPHNCMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c17-15(18)9-7-13-6-8-14(10-16-13)19-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,17,18).
What are the key properties of 3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid?
3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid has a molecular weight of 255.27 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 79800407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).