6-chloro-1,3-dihydroxy-2-phenylquinolin-4-one;6-chloro-3-hydroxy-2-phenyl-1H-quinolin-4-one;2-nitrobenzaldehyde;[(2R,3R)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone

C52H36Cl2N4O12 — CID 157124323

IUPAC6-chloro-1,3-dihydroxy-2-phenylquinolin-4-one;6-chloro-3-hydroxy-2-phenyl-1H-quinolin-4-one;2-nitrobenzaldehyde;[(2R,3R)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1O[C@@H]1c1ccccc1[N+](=O)[O-].O=Cc1ccccc1[N+](=O)[O-].O=c1c(O)c(-c2ccccc2)[nH]c2ccc(Cl)cc12.O=c1c(O)c(-c2ccccc2)n(O)c2ccc(Cl)cc12
InChIInChI=1S/C15H10ClNO3.C15H10ClNO2.C15H11NO4.C7H5NO3/c16-10-6-7-12-11(8-10)14(18)15(19)13(17(12)20)9-4-2-1-3-5-9;16-10-6-7-12-11(8-10)14(18)15(19)13(17-12)9-4-2-1-3-5-9;17-13(10-6-2-1-3-7-10)15-14(20-15)11-8-4-5-9-12(11)16(18)19;9-5-6-3-1-2-4-7(6)8(10)11/h1-8,19-20H;1-8,19H,(H,17,18);1-9,14-15H;1-5H/t;;14-,15+;/m..1./s1
InChIKeyAIIKXEXYNHLUKR-VSVKVLALSA-N
MW979.78 g/mol
LogP11.14
Rot. Bonds8

About 6-chloro-1,3-dihydroxy-2-phenylquinolin-4-one;6-chloro-3-hydroxy-2-phenyl-1H-quinolin-4-one;2-nitrobenzaldehyde;[(2R,3R)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone

6-chloro-1,3-dihydroxy-2-phenylquinolin-4-one;6-chloro-3-hydroxy-2-phenyl-1H-quinolin-4-one;2-nitrobenzaldehyde;[(2R,3R)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone (PubChem CID 157124323) has the molecular formula C52H36Cl2N4O12 and a molecular weight of 979.78 g/mol. Its IUPAC name is 6-chloro-1,3-dihydroxy-2-phenylquinolin-4-one;6-chloro-3-hydroxy-2-phenyl-1H-quinolin-4-one;2-nitrobenzaldehyde;[(2R,3R)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name6-chloro-1,3-dihydroxy-2-phenylquinolin-4-one;6-chloro-3-hydroxy-2-phenyl-1H-quinolin-4-one;2-nitrobenzaldehyde;[(2R,3R)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
PubChem CID157124323
Molecular FormulaC52H36Cl2N4O12
Molecular Weight979.78 g/mol
Exact Mass978.17
IUPAC Name6-chloro-1,3-dihydroxy-2-phenylquinolin-4-one;6-chloro-3-hydroxy-2-phenyl-1H-quinolin-4-one;2-nitrobenzaldehyde;[(2R,3R)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1O[C@@H]1c1ccccc1[N+](=O)[O-].O=Cc1ccccc1[N+](=O)[O-].O=c1c(O)c(-c2ccccc2)[nH]c2ccc(Cl)cc12.O=c1c(O)c(-c2ccccc2)n(O)c2ccc(Cl)cc12
InChIInChI=1S/C15H10ClNO3.C15H10ClNO2.C15H11NO4.C7H5NO3/c16-10-6-7-12-11(8-10)14(18)15(19)13(17(12)20)9-4-2-1-3-5-9;16-10-6-7-12-11(8-10)14(18)15(19)13(17-12)9-4-2-1-3-5-9;17-13(10-6-2-1-3-7-10)15-14(20-15)11-8-4-5-9-12(11)16(18)19;9-5-6-3-1-2-4-7(6)8(10)11/h1-8,19-20H;1-8,19H,(H,17,18);1-9,14-15H;1-5H/t;;14-,15+;/m..1./s1
InChIKeyAIIKXEXYNHLUKR-VSVKVLALSA-N
XLogP11.14
TPSA248.50 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.78
LogP ≤ 511.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,3-dihydroxy-2-phenylquinolin-4-one;6-chloro-3-hydroxy-2-phenyl-1H-quinolin-4-one;2-nitrobenzaldehyde;[(2R,3R)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone?
The IUPAC name of 6-chloro-1,3-dihydroxy-2-phenylquinolin-4-one;6-chloro-3-hydroxy-2-phenyl-1H-quinolin-4-one;2-nitrobenzaldehyde;[(2R,3R)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone (CID 157124323) is 6-chloro-1,3-dihydroxy-2-phenylquinolin-4-one;6-chloro-3-hydroxy-2-phenyl-1H-quinolin-4-one;2-nitrobenzaldehyde;[(2R,3R)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone.
What is the SMILES notation for 6-chloro-1,3-dihydroxy-2-phenylquinolin-4-one;6-chloro-3-hydroxy-2-phenyl-1H-quinolin-4-one;2-nitrobenzaldehyde;[(2R,3R)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone?
The canonical SMILES for 6-chloro-1,3-dihydroxy-2-phenylquinolin-4-one;6-chloro-3-hydroxy-2-phenyl-1H-quinolin-4-one;2-nitrobenzaldehyde;[(2R,3R)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1O[C@@H]1c1ccccc1[N+](=O)[O-].O=Cc1ccccc1[N+](=O)[O-].O=c1c(O)c(-c2ccccc2)[nH]c2ccc(Cl)cc12.O=c1c(O)c(-c2ccccc2)n(O)c2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-1,3-dihydroxy-2-phenylquinolin-4-one;6-chloro-3-hydroxy-2-phenyl-1H-quinolin-4-one;2-nitrobenzaldehyde;[(2R,3R)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone?
The InChIKey is AIIKXEXYNHLUKR-VSVKVLALSA-N. The full InChI is InChI=1S/C15H10ClNO3.C15H10ClNO2.C15H11NO4.C7H5NO3/c16-10-6-7-12-11(8-10)14(18)15(19)13(17(12)20)9-4-2-1-3-5-9;16-10-6-7-12-11(8-10)14(18)15(19)13(17-12)9-4-2-1-3-5-9;17-13(10-6-2-1-3-7-10)15-14(20-15)11-8-4-5-9-12(11)16(18)19;9-5-6-3-1-2-4-7(6)8(10)11/h1-8,19-20H;1-8,19H,(H,17,18);1-9,14-15H;1-5H/t;;14-,15+;/m..1./s1.
What are the key properties of 6-chloro-1,3-dihydroxy-2-phenylquinolin-4-one;6-chloro-3-hydroxy-2-phenyl-1H-quinolin-4-one;2-nitrobenzaldehyde;[(2R,3R)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone?
6-chloro-1,3-dihydroxy-2-phenylquinolin-4-one;6-chloro-3-hydroxy-2-phenyl-1H-quinolin-4-one;2-nitrobenzaldehyde;[(2R,3R)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone has a molecular weight of 979.78 g/mol, XLogP of 11.14, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,3-dihydroxy-2-phenylquinolin-4-one;6-chloro-3-hydroxy-2-phenyl-1H-quinolin-4-one;2-nitrobenzaldehyde;[(2R,3R)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone is sourced from PubChem (CID 157124323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).