(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid

C16H15NO2 — CID 13290144

IUPAC(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid
SMILESC/C(=C\c1cccc(Cc2ccncc2)c1)C(=O)O
InChIInChI=1S/C16H15NO2/c1-12(16(18)19)9-14-3-2-4-15(11-14)10-13-5-7-17-8-6-13/h2-9,11H,10H2,1H3,(H,18,19)/b12-9+
InChIKeyBYNONAMLTYHJQI-FMIVXFBMSA-N
MW253.30 g/mol
LogP3.16
Rot. Bonds4

About (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid

(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 13290144) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID13290144
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid
SMILESC/C(=C\c1cccc(Cc2ccncc2)c1)C(=O)O
InChIInChI=1S/C16H15NO2/c1-12(16(18)19)9-14-3-2-4-15(11-14)10-13-5-7-17-8-6-13/h2-9,11H,10H2,1H3,(H,18,19)/b12-9+
InChIKeyBYNONAMLTYHJQI-FMIVXFBMSA-N
XLogP3.16
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid (CID 13290144) is (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid is C/C(=C\c1cccc(Cc2ccncc2)c1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is BYNONAMLTYHJQI-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H15NO2/c1-12(16(18)19)9-14-3-2-4-15(11-14)10-13-5-7-17-8-6-13/h2-9,11H,10H2,1H3,(H,18,19)/b12-9+.
What are the key properties of (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid?
(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 253.30 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 13290144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).