2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid;(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole

C53H38N4O6 — CID 118524407

IUPAC2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid;(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole
SMILESO=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)[nH]c(=O)c1ccccc12.c1ccc(-c2ccc3c(c2)N[C@@H]([C@H]2Nc4cc(-c5ccccc5)ccc4O2)O3)cc1
InChIInChI=1S/C27H18N2O4.C26H20N2O2/c30-25(21-10-4-1-7-17(21)18-8-3-6-12-23(18)27(32)33)28-16-13-14-20-19-9-2-5-11-22(19)26(31)29-24(20)15-16;1-3-7-17(8-4-1)19-11-13-23-21(15-19)27-25(29-23)26-28-22-16-20(12-14-24(22)30-26)18-9-5-2-6-10-18/h1-15H,(H,28,30)(H,29,31)(H,32,33);1-16,25-28H/t;25-,26+
InChIKeyHFONNAIJKUNYLJ-FSHKDBGOSA-N
MW826.91 g/mol
LogP11.28
Rot. Bonds7

About 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid;(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole

2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid;(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole (PubChem CID 118524407) has the molecular formula C53H38N4O6 and a molecular weight of 826.91 g/mol. Its IUPAC name is 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid;(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid;(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole
PubChem CID118524407
Molecular FormulaC53H38N4O6
Molecular Weight826.91 g/mol
Exact Mass826.28
IUPAC Name2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid;(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole
SMILESO=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)[nH]c(=O)c1ccccc12.c1ccc(-c2ccc3c(c2)N[C@@H]([C@H]2Nc4cc(-c5ccccc5)ccc4O2)O3)cc1
InChIInChI=1S/C27H18N2O4.C26H20N2O2/c30-25(21-10-4-1-7-17(21)18-8-3-6-12-23(18)27(32)33)28-16-13-14-20-19-9-2-5-11-22(19)26(31)29-24(20)15-16;1-3-7-17(8-4-1)19-11-13-23-21(15-19)27-25(29-23)26-28-22-16-20(12-14-24(22)30-26)18-9-5-2-6-10-18/h1-15H,(H,28,30)(H,29,31)(H,32,33);1-16,25-28H/t;25-,26+
InChIKeyHFONNAIJKUNYLJ-FSHKDBGOSA-N
XLogP11.28
TPSA141.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.91
LogP ≤ 511.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid;(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole?
The IUPAC name of 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid;(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole (CID 118524407) is 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid;(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid;(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole?
The canonical SMILES for 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid;(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole is O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)[nH]c(=O)c1ccccc12.c1ccc(-c2ccc3c(c2)N[C@@H]([C@H]2Nc4cc(-c5ccccc5)ccc4O2)O3)cc1.
What is the InChIKey of 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid;(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole?
The InChIKey is HFONNAIJKUNYLJ-FSHKDBGOSA-N. The full InChI is InChI=1S/C27H18N2O4.C26H20N2O2/c30-25(21-10-4-1-7-17(21)18-8-3-6-12-23(18)27(32)33)28-16-13-14-20-19-9-2-5-11-22(19)26(31)29-24(20)15-16;1-3-7-17(8-4-1)19-11-13-23-21(15-19)27-25(29-23)26-28-22-16-20(12-14-24(22)30-26)18-9-5-2-6-10-18/h1-15H,(H,28,30)(H,29,31)(H,32,33);1-16,25-28H/t;25-,26+.
What are the key properties of 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid;(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole?
2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid;(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole has a molecular weight of 826.91 g/mol, XLogP of 11.28, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid;(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole is sourced from PubChem (CID 118524407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).