(E)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enoic acid

C18H13NO2 — CID 162352587

IUPAC(E)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccncc1-c1ccc2ccccc2c1
InChIInChI=1S/C18H13NO2/c20-18(21)8-7-14-9-10-19-12-17(14)16-6-5-13-3-1-2-4-15(13)11-16/h1-12H,(H,20,21)/b8-7+
InChIKeyPTVQSGXLKJJLML-BQYQJAHWSA-N
MW275.31 g/mol
LogP4.00
Rot. Bonds3

About (E)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enoic acid

(E)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enoic acid (PubChem CID 162352587) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is (E)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enoic acid
PubChem CID162352587
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Name(E)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccncc1-c1ccc2ccccc2c1
InChIInChI=1S/C18H13NO2/c20-18(21)8-7-14-9-10-19-12-17(14)16-6-5-13-3-1-2-4-15(13)11-16/h1-12H,(H,20,21)/b8-7+
InChIKeyPTVQSGXLKJJLML-BQYQJAHWSA-N
XLogP4.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 54.00
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)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enoic acid (CID 162352587) is (E)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enoic acid is O=C(O)/C=C/c1ccncc1-c1ccc2ccccc2c1.
What is the InChIKey of (E)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enoic acid?
The InChIKey is PTVQSGXLKJJLML-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H13NO2/c20-18(21)8-7-14-9-10-19-12-17(14)16-6-5-13-3-1-2-4-15(13)11-16/h1-12H,(H,20,21)/b8-7+.
What are the key properties of (E)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enoic acid?
(E)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enoic acid has a molecular weight of 275.31 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 162352587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).