(E)-3-[3-(naphthalen-1-ylmethyl)-2-pyridin-3-ylimidazol-4-yl]prop-2-enoic acid

C22H17N3O2 — CID 118428198

IUPAC(E)-3-[3-(naphthalen-1-ylmethyl)-2-pyridin-3-ylimidazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(-c2cccnc2)n1Cc1cccc2ccccc12
InChIInChI=1S/C22H17N3O2/c26-21(27)11-10-19-14-24-22(17-8-4-12-23-13-17)25(19)15-18-7-3-6-16-5-1-2-9-20(16)18/h1-14H,15H2,(H,26,27)/b11-10+
InChIKeyUHVUQLUJOZIOLH-ZHACJKMWSA-N
MW355.40 g/mol
LogP4.24
Rot. Bonds5

About (E)-3-[3-(naphthalen-1-ylmethyl)-2-pyridin-3-ylimidazol-4-yl]prop-2-enoic acid

(E)-3-[3-(naphthalen-1-ylmethyl)-2-pyridin-3-ylimidazol-4-yl]prop-2-enoic acid (PubChem CID 118428198) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is (E)-3-[3-(naphthalen-1-ylmethyl)-2-pyridin-3-ylimidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(naphthalen-1-ylmethyl)-2-pyridin-3-ylimidazol-4-yl]prop-2-enoic acid
PubChem CID118428198
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name(E)-3-[3-(naphthalen-1-ylmethyl)-2-pyridin-3-ylimidazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(-c2cccnc2)n1Cc1cccc2ccccc12
InChIInChI=1S/C22H17N3O2/c26-21(27)11-10-19-14-24-22(17-8-4-12-23-13-17)25(19)15-18-7-3-6-16-5-1-2-9-20(16)18/h1-14H,15H2,(H,26,27)/b11-10+
InChIKeyUHVUQLUJOZIOLH-ZHACJKMWSA-N
XLogP4.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.24
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-[3-(naphthalen-1-ylmethyl)-2-pyridin-3-ylimidazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(naphthalen-1-ylmethyl)-2-pyridin-3-ylimidazol-4-yl]prop-2-enoic acid (CID 118428198) is (E)-3-[3-(naphthalen-1-ylmethyl)-2-pyridin-3-ylimidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(naphthalen-1-ylmethyl)-2-pyridin-3-ylimidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(naphthalen-1-ylmethyl)-2-pyridin-3-ylimidazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(-c2cccnc2)n1Cc1cccc2ccccc12.
What is the InChIKey of (E)-3-[3-(naphthalen-1-ylmethyl)-2-pyridin-3-ylimidazol-4-yl]prop-2-enoic acid?
The InChIKey is UHVUQLUJOZIOLH-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H17N3O2/c26-21(27)11-10-19-14-24-22(17-8-4-12-23-13-17)25(19)15-18-7-3-6-16-5-1-2-9-20(16)18/h1-14H,15H2,(H,26,27)/b11-10+.
What are the key properties of (E)-3-[3-(naphthalen-1-ylmethyl)-2-pyridin-3-ylimidazol-4-yl]prop-2-enoic acid?
(E)-3-[3-(naphthalen-1-ylmethyl)-2-pyridin-3-ylimidazol-4-yl]prop-2-enoic acid has a molecular weight of 355.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(naphthalen-1-ylmethyl)-2-pyridin-3-ylimidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 118428198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).