hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid

C47H41N5O5 — CID 160546881

IUPAChydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid
SMILESCc1ccc(C2=C(c3ccncc3)N=C(c3ccccc3)C2)cc1C(=O)CO.Cc1ccc(C2=C(c3ccncc3)N=C(c3ccccc3)C2)cc1C(=O)O.NO
InChIInChI=1S/C24H20N2O2.C23H18N2O2.H3NO/c1-16-7-8-19(13-20(16)23(28)15-27)21-14-22(17-5-3-2-4-6-17)26-24(21)18-9-11-25-12-10-18;1-15-7-8-18(13-19(15)23(26)27)20-14-21(16-5-3-2-4-6-16)25-22(20)17-9-11-24-12-10-17;1-2/h2-13,27H,14-15H2,1H3;2-13H,14H2,1H3,(H,26,27);2H,1H2
InChIKeyQXNWZHCJQQVXCE-UHFFFAOYSA-N
MW755.88 g/mol
LogP8.51
Rot. Bonds9

About hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid

hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid (PubChem CID 160546881) has the molecular formula C47H41N5O5 and a molecular weight of 755.88 g/mol. Its IUPAC name is hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid.

Molecular Properties

Compound Namehydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid
PubChem CID160546881
Molecular FormulaC47H41N5O5
Molecular Weight755.88 g/mol
Exact Mass755.31
IUPAC Namehydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid
SMILESCc1ccc(C2=C(c3ccncc3)N=C(c3ccccc3)C2)cc1C(=O)CO.Cc1ccc(C2=C(c3ccncc3)N=C(c3ccccc3)C2)cc1C(=O)O.NO
InChIInChI=1S/C24H20N2O2.C23H18N2O2.H3NO/c1-16-7-8-19(13-20(16)23(28)15-27)21-14-22(17-5-3-2-4-6-17)26-24(21)18-9-11-25-12-10-18;1-15-7-8-18(13-19(15)23(26)27)20-14-21(16-5-3-2-4-6-16)25-22(20)17-9-11-24-12-10-17;1-2/h2-13,27H,14-15H2,1H3;2-13H,14H2,1H3,(H,26,27);2H,1H2
InChIKeyQXNWZHCJQQVXCE-UHFFFAOYSA-N
XLogP8.51
TPSA171.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.88
LogP ≤ 58.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 9826902
4-[7,7,10,10-Tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10390876
4-[7,7,10,10-Tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10097116
4-[5,5,7,7,10,10-hexamethyl-1-(pyridin-3-ylmethyl)-8,9-dihydro-4H-naphtho[2,3-g]indol-3-yl]benzoic acid
CID 10459281
3-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166841
4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoic acid
CID 136166845
4-[4-[(1R,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166852
4-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166950
4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136167037
4-[7,7,10,10-Tetramethyl-1-(2-pyridin-2-ylethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10051862
4-[4-[(1R,3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166972
Cobalt(2+) 2-benzoylbenzoate--3-(1-methylpyrrolidin-2-yl)pyridine--water (1/2/2/3)
CID 3048880

Frequently Asked Questions

What is the IUPAC name of hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid?
The IUPAC name of hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid (CID 160546881) is hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid.
What is the SMILES notation for hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid?
The canonical SMILES for hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid is Cc1ccc(C2=C(c3ccncc3)N=C(c3ccccc3)C2)cc1C(=O)CO.Cc1ccc(C2=C(c3ccncc3)N=C(c3ccccc3)C2)cc1C(=O)O.NO.
What is the InChIKey of hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid?
The InChIKey is QXNWZHCJQQVXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2.C23H18N2O2.H3NO/c1-16-7-8-19(13-20(16)23(28)15-27)21-14-22(17-5-3-2-4-6-17)26-24(21)18-9-11-25-12-10-18;1-15-7-8-18(13-19(15)23(26)27)20-14-21(16-5-3-2-4-6-16)25-22(20)17-9-11-24-12-10-17;1-2/h2-13,27H,14-15H2,1H3;2-13H,14H2,1H3,(H,26,27);2H,1H2.
What are the key properties of hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid?
hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid has a molecular weight of 755.88 g/mol, XLogP of 8.51, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid is sourced from PubChem (CID 160546881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).