2-chloro-4-[2-[(4-fluorophenyl)methyl]-3,5-dihydroxypyrrol-1-yl]benzonitrile

C18H12ClFN2O2 — CID 91163627

IUPAC2-chloro-4-[2-[(4-fluorophenyl)methyl]-3,5-dihydroxypyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(O)cc(O)c2Cc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C18H12ClFN2O2/c19-15-8-14(6-3-12(15)10-21)22-16(17(23)9-18(22)24)7-11-1-4-13(20)5-2-11/h1-6,8-9,23-24H,7H2
InChIKeyICVZEMPOWCCDBH-UHFFFAOYSA-N
MW342.76 g/mol
LogP4.14
Rot. Bonds3

About 2-chloro-4-[2-[(4-fluorophenyl)methyl]-3,5-dihydroxypyrrol-1-yl]benzonitrile

2-chloro-4-[2-[(4-fluorophenyl)methyl]-3,5-dihydroxypyrrol-1-yl]benzonitrile (PubChem CID 91163627) has the molecular formula C18H12ClFN2O2 and a molecular weight of 342.76 g/mol. Its IUPAC name is 2-chloro-4-[2-[(4-fluorophenyl)methyl]-3,5-dihydroxypyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-[(4-fluorophenyl)methyl]-3,5-dihydroxypyrrol-1-yl]benzonitrile
PubChem CID91163627
Molecular FormulaC18H12ClFN2O2
Molecular Weight342.76 g/mol
Exact Mass342.06
IUPAC Name2-chloro-4-[2-[(4-fluorophenyl)methyl]-3,5-dihydroxypyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(O)cc(O)c2Cc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C18H12ClFN2O2/c19-15-8-14(6-3-12(15)10-21)22-16(17(23)9-18(22)24)7-11-1-4-13(20)5-2-11/h1-6,8-9,23-24H,7H2
InChIKeyICVZEMPOWCCDBH-UHFFFAOYSA-N
XLogP4.14
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[(4-fluorophenyl)methyl]-3,5-dihydroxypyrrol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[2-[(4-fluorophenyl)methyl]-3,5-dihydroxypyrrol-1-yl]benzonitrile (CID 91163627) is 2-chloro-4-[2-[(4-fluorophenyl)methyl]-3,5-dihydroxypyrrol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-[(4-fluorophenyl)methyl]-3,5-dihydroxypyrrol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-[(4-fluorophenyl)methyl]-3,5-dihydroxypyrrol-1-yl]benzonitrile is N#Cc1ccc(-n2c(O)cc(O)c2Cc2ccc(F)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[2-[(4-fluorophenyl)methyl]-3,5-dihydroxypyrrol-1-yl]benzonitrile?
The InChIKey is ICVZEMPOWCCDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O2/c19-15-8-14(6-3-12(15)10-21)22-16(17(23)9-18(22)24)7-11-1-4-13(20)5-2-11/h1-6,8-9,23-24H,7H2.
What are the key properties of 2-chloro-4-[2-[(4-fluorophenyl)methyl]-3,5-dihydroxypyrrol-1-yl]benzonitrile?
2-chloro-4-[2-[(4-fluorophenyl)methyl]-3,5-dihydroxypyrrol-1-yl]benzonitrile has a molecular weight of 342.76 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[(4-fluorophenyl)methyl]-3,5-dihydroxypyrrol-1-yl]benzonitrile is sourced from PubChem (CID 91163627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).