(E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid

C16H16N2O3 — CID 80638679

IUPAC(E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid
SMILESCN(C)c1cccc(Oc2ccc(/C=C/C(=O)O)cn2)c1
InChIInChI=1S/C16H16N2O3/c1-18(2)13-4-3-5-14(10-13)21-15-8-6-12(11-17-15)7-9-16(19)20/h3-11H,1-2H3,(H,19,20)/b9-7+
InChIKeyCLHXITVREDATQZ-VQHVLOKHSA-N
MW284.31 g/mol
LogP3.04
Rot. Bonds5

About (E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid (PubChem CID 80638679) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is (E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid
PubChem CID80638679
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name(E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid
SMILESCN(C)c1cccc(Oc2ccc(/C=C/C(=O)O)cn2)c1
InChIInChI=1S/C16H16N2O3/c1-18(2)13-4-3-5-14(10-13)21-15-8-6-12(11-17-15)7-9-16(19)20/h3-11H,1-2H3,(H,19,20)/b9-7+
InChIKeyCLHXITVREDATQZ-VQHVLOKHSA-N
XLogP3.04
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid (CID 80638679) is (E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid is CN(C)c1cccc(Oc2ccc(/C=C/C(=O)O)cn2)c1.
What is the InChIKey of (E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is CLHXITVREDATQZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-18(2)13-4-3-5-14(10-13)21-15-8-6-12(11-17-15)7-9-16(19)20/h3-11H,1-2H3,(H,19,20)/b9-7+.
What are the key properties of (E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80638679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).