3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid

C23H24N2O3 — CID 137154008

IUPAC3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cn1
InChIInChI=1S/C23H24N2O3/c26-21-3-1-17(20-13-24-18(12-25-20)2-4-22(27)28)8-19(21)23-9-14-5-15(10-23)7-16(6-14)11-23/h1-4,8,12-16,26H,5-7,9-11H2,(H,27,28)
InChIKeyHIGKIFCXDVRUFF-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.41
Rot. Bonds4

About 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid

3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid (PubChem CID 137154008) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid
PubChem CID137154008
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cn1
InChIInChI=1S/C23H24N2O3/c26-21-3-1-17(20-13-24-18(12-25-20)2-4-22(27)28)8-19(21)23-9-14-5-15(10-23)7-16(6-14)11-23/h1-4,8,12-16,26H,5-7,9-11H2,(H,27,28)
InChIKeyHIGKIFCXDVRUFF-UHFFFAOYSA-N
XLogP4.41
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.41
H-Bond Donors ≤ 52
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 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid (CID 137154008) is 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid is O=C(O)C=Cc1cnc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cn1.
What is the InChIKey of 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid?
The InChIKey is HIGKIFCXDVRUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c26-21-3-1-17(20-13-24-18(12-25-20)2-4-22(27)28)8-19(21)23-9-14-5-15(10-23)7-16(6-14)11-23/h1-4,8,12-16,26H,5-7,9-11H2,(H,27,28).
What are the key properties of 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid?
3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid has a molecular weight of 376.46 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 137154008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).