2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine

C32H30Cl2N2O2 — CID 139146374

IUPAC2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine
SMILESOc1ccc(C23CC4CC(C2)CC(c2ccc(O)c(Cl)c2)(C4)C3)cc1Cl.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C22H22Cl2O2.C10H8N2/c23-17-6-15(1-3-19(17)25)21-8-13-5-14(9-21)11-22(10-13,12-21)16-2-4-20(26)18(24)7-16;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-4,6-7,13-14,25-26H,5,8-12H2;1-8H
InChIKeyQWPGWHOJTLVZQT-UHFFFAOYSA-N
MW545.51 g/mol
LogP8.34
Rot. Bonds3

About 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine

2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine (PubChem CID 139146374) has the molecular formula C32H30Cl2N2O2 and a molecular weight of 545.51 g/mol. Its IUPAC name is 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine.

Molecular Properties

Compound Name2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine
PubChem CID139146374
Molecular FormulaC32H30Cl2N2O2
Molecular Weight545.51 g/mol
Exact Mass544.17
IUPAC Name2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine
SMILESOc1ccc(C23CC4CC(C2)CC(c2ccc(O)c(Cl)c2)(C4)C3)cc1Cl.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C22H22Cl2O2.C10H8N2/c23-17-6-15(1-3-19(17)25)21-8-13-5-14(9-21)11-22(10-13,12-21)16-2-4-20(26)18(24)7-16;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-4,6-7,13-14,25-26H,5,8-12H2;1-8H
InChIKeyQWPGWHOJTLVZQT-UHFFFAOYSA-N
XLogP8.34
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine?
The IUPAC name of 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine (CID 139146374) is 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine.
What is the SMILES notation for 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine?
The canonical SMILES for 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine is Oc1ccc(C23CC4CC(C2)CC(c2ccc(O)c(Cl)c2)(C4)C3)cc1Cl.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine?
The InChIKey is QWPGWHOJTLVZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2O2.C10H8N2/c23-17-6-15(1-3-19(17)25)21-8-13-5-14(9-21)11-22(10-13,12-21)16-2-4-20(26)18(24)7-16;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-4,6-7,13-14,25-26H,5,8-12H2;1-8H.
What are the key properties of 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine?
2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine has a molecular weight of 545.51 g/mol, XLogP of 8.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1-adamantyl]phenol;4-pyridin-4-ylpyridine is sourced from PubChem (CID 139146374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).