(E)-3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-pyridinyl]pent-2-enoic acid

C26H29NO3 — CID 87310629

IUPAC(E)-3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-pyridinyl]pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cn1
InChIInChI=1S/C26H29NO3/c1-2-19(11-25(29)30)23-5-3-21(15-27-23)20-4-6-24(28)22(10-20)26-12-16-7-17(13-26)9-18(8-16)14-26/h3-6,10-11,15-18,28H,2,7-9,12-14H2,1H3,(H,29,30)/b19-11+
InChIKeyLHTONCFUYKWXQN-YBFXNURJSA-N
MW403.52 g/mol
LogP5.80
Rot. Bonds5

About (E)-3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-pyridinyl]pent-2-enoic acid

(E)-3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-pyridinyl]pent-2-enoic acid (PubChem CID 87310629) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is (E)-3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-pyridinyl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-pyridinyl]pent-2-enoic acid
PubChem CID87310629
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name(E)-3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-pyridinyl]pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cn1
InChIInChI=1S/C26H29NO3/c1-2-19(11-25(29)30)23-5-3-21(15-27-23)20-4-6-24(28)22(10-20)26-12-16-7-17(13-26)9-18(8-16)14-26/h3-6,10-11,15-18,28H,2,7-9,12-14H2,1H3,(H,29,30)/b19-11+
InChIKeyLHTONCFUYKWXQN-YBFXNURJSA-N
XLogP5.80
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-pyridinyl]pent-2-enoic acid?
The IUPAC name of (E)-3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-pyridinyl]pent-2-enoic acid (CID 87310629) is (E)-3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-pyridinyl]pent-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-pyridinyl]pent-2-enoic acid?
The canonical SMILES for (E)-3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-pyridinyl]pent-2-enoic acid is CC/C(=C\C(=O)O)c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cn1.
What is the InChIKey of (E)-3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-pyridinyl]pent-2-enoic acid?
The InChIKey is LHTONCFUYKWXQN-YBFXNURJSA-N. The full InChI is InChI=1S/C26H29NO3/c1-2-19(11-25(29)30)23-5-3-21(15-27-23)20-4-6-24(28)22(10-20)26-12-16-7-17(13-26)9-18(8-16)14-26/h3-6,10-11,15-18,28H,2,7-9,12-14H2,1H3,(H,29,30)/b19-11+.
What are the key properties of (E)-3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-pyridinyl]pent-2-enoic acid?
(E)-3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-pyridinyl]pent-2-enoic acid has a molecular weight of 403.52 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-pyridinyl]pent-2-enoic acid is sourced from PubChem (CID 87310629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).