2-chloro-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-4-ylfuran-2-yl]phenol

C26H24ClN3O2 — CID 44535948

IUPAC2-chloro-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-4-ylfuran-2-yl]phenol
SMILESCN1CCN(c2ccc(-c3cc(-c4ccncc4)c(-c4ccc(Cl)c(O)c4)o3)cc2)CC1
InChIInChI=1S/C26H24ClN3O2/c1-29-12-14-30(15-13-29)21-5-2-19(3-6-21)25-17-22(18-8-10-28-11-9-18)26(32-25)20-4-7-23(27)24(31)16-20/h2-11,16-17,31H,12-15H2,1H3
InChIKeyNGFHEDSOVGLBHE-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.79
Rot. Bonds4

About 2-chloro-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-4-ylfuran-2-yl]phenol

2-chloro-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-4-ylfuran-2-yl]phenol (PubChem CID 44535948) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-chloro-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-4-ylfuran-2-yl]phenol.

Molecular Properties

Compound Name2-chloro-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-4-ylfuran-2-yl]phenol
PubChem CID44535948
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC Name2-chloro-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-4-ylfuran-2-yl]phenol
SMILESCN1CCN(c2ccc(-c3cc(-c4ccncc4)c(-c4ccc(Cl)c(O)c4)o3)cc2)CC1
InChIInChI=1S/C26H24ClN3O2/c1-29-12-14-30(15-13-29)21-5-2-19(3-6-21)25-17-22(18-8-10-28-11-9-18)26(32-25)20-4-7-23(27)24(31)16-20/h2-11,16-17,31H,12-15H2,1H3
InChIKeyNGFHEDSOVGLBHE-UHFFFAOYSA-N
XLogP5.79
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-4-ylfuran-2-yl]phenol?
The IUPAC name of 2-chloro-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-4-ylfuran-2-yl]phenol (CID 44535948) is 2-chloro-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-4-ylfuran-2-yl]phenol.
What is the SMILES notation for 2-chloro-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-4-ylfuran-2-yl]phenol?
The canonical SMILES for 2-chloro-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-4-ylfuran-2-yl]phenol is CN1CCN(c2ccc(-c3cc(-c4ccncc4)c(-c4ccc(Cl)c(O)c4)o3)cc2)CC1.
What is the InChIKey of 2-chloro-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-4-ylfuran-2-yl]phenol?
The InChIKey is NGFHEDSOVGLBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-29-12-14-30(15-13-29)21-5-2-19(3-6-21)25-17-22(18-8-10-28-11-9-18)26(32-25)20-4-7-23(27)24(31)16-20/h2-11,16-17,31H,12-15H2,1H3.
What are the key properties of 2-chloro-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-4-ylfuran-2-yl]phenol?
2-chloro-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-4-ylfuran-2-yl]phenol has a molecular weight of 445.95 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-4-ylfuran-2-yl]phenol is sourced from PubChem (CID 44535948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).