(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-methoxyphenyl]prop-2-enoic acid

C26H28O4 — CID 56946487

IUPAC(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H28O4/c1-30-24-11-16(3-7-25(28)29)2-5-21(24)20-4-6-23(27)22(12-20)26-13-17-8-18(14-26)10-19(9-17)15-26/h2-7,11-12,17-19,27H,8-10,13-15H2,1H3,(H,28,29)/b7-3+
InChIKeyPLYNNOBXBRMEAC-XVNBXDOJSA-N
MW404.51 g/mol
LogP5.63
Rot. Bonds5

About (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-methoxyphenyl]prop-2-enoic acid

(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 56946487) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID56946487
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H28O4/c1-30-24-11-16(3-7-25(28)29)2-5-21(24)20-4-6-23(27)22(12-20)26-13-17-8-18(14-26)10-19(9-17)15-26/h2-7,11-12,17-19,27H,8-10,13-15H2,1H3,(H,28,29)/b7-3+
InChIKeyPLYNNOBXBRMEAC-XVNBXDOJSA-N
XLogP5.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.63
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-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-methoxyphenyl]prop-2-enoic acid (CID 56946487) is (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-methoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is PLYNNOBXBRMEAC-XVNBXDOJSA-N. The full InChI is InChI=1S/C26H28O4/c1-30-24-11-16(3-7-25(28)29)2-5-21(24)20-4-6-23(27)22(12-20)26-13-17-8-18(14-26)10-19(9-17)15-26/h2-7,11-12,17-19,27H,8-10,13-15H2,1H3,(H,28,29)/b7-3+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 404.51 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 56946487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).