2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol

C24H26ClNO — CID 136503999

IUPAC2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol
SMILESC/C=C/c1cnc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
InChIInChI=1S/C24H26ClNO/c1-2-3-15-9-21(25)23(26-14-15)19-4-5-22(27)20(10-19)24-11-16-6-17(12-24)8-18(7-16)13-24/h2-5,9-10,14,16-18,27H,6-8,11-13H2,1H3/b3-2+
InChIKeyRCPMMRQTUSNYGP-NSCUHMNNSA-N
MW379.93 g/mol
LogP6.61
Rot. Bonds3

About 2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol

2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol (PubChem CID 136503999) has the molecular formula C24H26ClNO and a molecular weight of 379.93 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol
PubChem CID136503999
Molecular FormulaC24H26ClNO
Molecular Weight379.93 g/mol
Exact Mass379.17
IUPAC Name2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol
SMILESC/C=C/c1cnc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
InChIInChI=1S/C24H26ClNO/c1-2-3-15-9-21(25)23(26-14-15)19-4-5-22(27)20(10-19)24-11-16-6-17(12-24)8-18(7-16)13-24/h2-5,9-10,14,16-18,27H,6-8,11-13H2,1H3/b3-2+
InChIKeyRCPMMRQTUSNYGP-NSCUHMNNSA-N
XLogP6.61
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.93
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol?
The IUPAC name of 2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol (CID 136503999) is 2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol.
What is the SMILES notation for 2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol?
The canonical SMILES for 2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol is C/C=C/c1cnc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1.
What is the InChIKey of 2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol?
The InChIKey is RCPMMRQTUSNYGP-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H26ClNO/c1-2-3-15-9-21(25)23(26-14-15)19-4-5-22(27)20(10-19)24-11-16-6-17(12-24)8-18(7-16)13-24/h2-5,9-10,14,16-18,27H,6-8,11-13H2,1H3/b3-2+.
What are the key properties of 2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol?
2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol has a molecular weight of 379.93 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol is sourced from PubChem (CID 136503999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).