4-chlorobenzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine

C18H17ClN2O2 — CID 139040109

IUPAC4-chlorobenzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine
SMILESOc1ccc(Cl)c(O)c1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C12H12N2.C6H5ClO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;7-5-2-1-4(8)3-6(5)9/h3-10H,1-2H2;1-3,8-9H
InChIKeyJOMZRKOVGMVSNV-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.01
Rot. Bonds3

About 4-chlorobenzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine

4-chlorobenzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine (PubChem CID 139040109) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 4-chlorobenzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine.

Molecular Properties

Compound Name4-chlorobenzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine
PubChem CID139040109
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name4-chlorobenzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine
SMILESOc1ccc(Cl)c(O)c1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C12H12N2.C6H5ClO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;7-5-2-1-4(8)3-6(5)9/h3-10H,1-2H2;1-3,8-9H
InChIKeyJOMZRKOVGMVSNV-UHFFFAOYSA-N
XLogP4.01
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine?
The IUPAC name of 4-chlorobenzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine (CID 139040109) is 4-chlorobenzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine.
What is the SMILES notation for 4-chlorobenzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine?
The canonical SMILES for 4-chlorobenzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine is Oc1ccc(Cl)c(O)c1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of 4-chlorobenzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine?
The InChIKey is JOMZRKOVGMVSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.C6H5ClO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;7-5-2-1-4(8)3-6(5)9/h3-10H,1-2H2;1-3,8-9H.
What are the key properties of 4-chlorobenzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine?
4-chlorobenzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine has a molecular weight of 328.80 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine is sourced from PubChem (CID 139040109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).