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

C25H25N3O3 — CID 56946697

IUPAC(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid
SMILES[N-]=[N+]=Nc1cc(/C=C/C(=O)O)ccc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H25N3O3/c26-28-27-22-10-15(2-6-24(30)31)1-4-20(22)19-3-5-23(29)21(11-19)25-12-16-7-17(13-25)9-18(8-16)14-25/h1-6,10-11,16-18,29H,7-9,12-14H2,(H,30,31)/b6-2+
InChIKeyIKQPKHKEJJELGR-QHHAFSJGSA-N
MW415.49 g/mol
LogP6.57
Rot. Bonds5

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

(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid (PubChem CID 56946697) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid
PubChem CID56946697
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid
SMILES[N-]=[N+]=Nc1cc(/C=C/C(=O)O)ccc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H25N3O3/c26-28-27-22-10-15(2-6-24(30)31)1-4-20(22)19-3-5-23(29)21(11-19)25-12-16-7-17(13-25)9-18(8-16)14-25/h1-6,10-11,16-18,29H,7-9,12-14H2,(H,30,31)/b6-2+
InChIKeyIKQPKHKEJJELGR-QHHAFSJGSA-N
XLogP6.57
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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-azidophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid (CID 56946697) is (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid is [N-]=[N+]=Nc1cc(/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-azidophenyl]prop-2-enoic acid?
The InChIKey is IKQPKHKEJJELGR-QHHAFSJGSA-N. The full InChI is InChI=1S/C25H25N3O3/c26-28-27-22-10-15(2-6-24(30)31)1-4-20(22)19-3-5-23(29)21(11-19)25-12-16-7-17(13-25)9-18(8-16)14-25/h1-6,10-11,16-18,29H,7-9,12-14H2,(H,30,31)/b6-2+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid has a molecular weight of 415.49 g/mol, XLogP of 6.57, 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-azidophenyl]prop-2-enoic acid is sourced from PubChem (CID 56946697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).