(2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid

C17H15NO4 — CID 95245303

IUPAC(2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1cccc(C(=O)/C=C/c2cccnc2)c1)C(=O)O
InChIInChI=1S/C17H15NO4/c1-12(17(20)21)22-15-6-2-5-14(10-15)16(19)8-7-13-4-3-9-18-11-13/h2-12H,1H3,(H,20,21)/b8-7+/t12-/m1/s1
InChIKeyKPSHSPSSUDWAJL-ABZNLYFFSA-N
MW297.31 g/mol
LogP2.83
Rot. Bonds6

About (2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid

(2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid (PubChem CID 95245303) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid
PubChem CID95245303
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1cccc(C(=O)/C=C/c2cccnc2)c1)C(=O)O
InChIInChI=1S/C17H15NO4/c1-12(17(20)21)22-15-6-2-5-14(10-15)16(19)8-7-13-4-3-9-18-11-13/h2-12H,1H3,(H,20,21)/b8-7+/t12-/m1/s1
InChIKeyKPSHSPSSUDWAJL-ABZNLYFFSA-N
XLogP2.83
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.83
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

(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
2-pyridin-3-yloxypropanoic acid
CID 22668209
2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid
CID 71870866
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one
CID 19542807
4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile
CID 97464252
acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)
CID 134081608
methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate
CID 51097580
1-(3-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 67385176
(2R)-2-(3-formylphenoxy)propanoic acid
CID 907308
(E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 40700825
3-(3-chlorophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 4079633

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid (CID 95245303) is (2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid is C[C@@H](Oc1cccc(C(=O)/C=C/c2cccnc2)c1)C(=O)O.
What is the InChIKey of (2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid?
The InChIKey is KPSHSPSSUDWAJL-ABZNLYFFSA-N. The full InChI is InChI=1S/C17H15NO4/c1-12(17(20)21)22-15-6-2-5-14(10-15)16(19)8-7-13-4-3-9-18-11-13/h2-12H,1H3,(H,20,21)/b8-7+/t12-/m1/s1.
What are the key properties of (2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid?
(2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid has a molecular weight of 297.31 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid is sourced from PubChem (CID 95245303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).