2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]oxy]ethanol

C28H22ClN5O5 — CID 59341183

IUPAC2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]oxy]ethanol
SMILESO=[N+]([O-])c1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO
InChIInChI=1S/C28H22ClN5O5/c29-24-4-2-1-3-23(24)26-11-10-25(19-5-8-21(9-6-19)39-22-15-30-18-31-16-22)33(26)17-20-7-12-27(38-14-13-35)28(32-20)34(36)37/h1-12,15-16,18,35H,13-14,17H2
InChIKeyLRPNQBOFUHLSOG-UHFFFAOYSA-N
MW543.97 g/mol
LogP5.78
Rot. Bonds10

About 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]oxy]ethanol

2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]oxy]ethanol (PubChem CID 59341183) has the molecular formula C28H22ClN5O5 and a molecular weight of 543.97 g/mol. Its IUPAC name is 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]oxy]ethanol.

Molecular Properties

Compound Name2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]oxy]ethanol
PubChem CID59341183
Molecular FormulaC28H22ClN5O5
Molecular Weight543.97 g/mol
Exact Mass543.13
IUPAC Name2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]oxy]ethanol
SMILESO=[N+]([O-])c1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO
InChIInChI=1S/C28H22ClN5O5/c29-24-4-2-1-3-23(24)26-11-10-25(19-5-8-21(9-6-19)39-22-15-30-18-31-16-22)33(26)17-20-7-12-27(38-14-13-35)28(32-20)34(36)37/h1-12,15-16,18,35H,13-14,17H2
InChIKeyLRPNQBOFUHLSOG-UHFFFAOYSA-N
XLogP5.78
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.97
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]oxy]ethanol?
The IUPAC name of 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]oxy]ethanol (CID 59341183) is 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]oxy]ethanol.
What is the SMILES notation for 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]oxy]ethanol?
The canonical SMILES for 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]oxy]ethanol is O=[N+]([O-])c1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO.
What is the InChIKey of 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]oxy]ethanol?
The InChIKey is LRPNQBOFUHLSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O5/c29-24-4-2-1-3-23(24)26-11-10-25(19-5-8-21(9-6-19)39-22-15-30-18-31-16-22)33(26)17-20-7-12-27(38-14-13-35)28(32-20)34(36)37/h1-12,15-16,18,35H,13-14,17H2.
What are the key properties of 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]oxy]ethanol?
2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]oxy]ethanol has a molecular weight of 543.97 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]oxy]ethanol is sourced from PubChem (CID 59341183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).