6-bromo-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;tert-butyl 4-(bromomethyl)benzoate;bis(carbon dioxide);(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;deuteriomethane;7-[[4-(2,2-dimethylpropyl)phenyl]methoxy]-3,4-dihydro-1H-quinolin-2-one;fluoromethane;7-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane

C91H98BBr2Cl2FN4O16 — CID 159094553

IUPAC6-bromo-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;tert-butyl 4-(bromomethyl)benzoate;bis(carbon dioxide);(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;deuteriomethane;7-[[4-(2,2-dimethylpropyl)phenyl]methoxy]-3,4-dihydro-1H-quinolin-2-one;fluoromethane;7-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane
SMILESC.CC(C)(C)Cc1ccc(COc2ccc3c(c2)NC(=O)CC3)cc1.CC(C)(C)OC(=O)c1ccc(CBr)cc1.CF.O=C1CCc2cc(-c3ccc(Cl)cc3)c(OCc3ccccc3)cc2N1.O=C1CCc2cc(Br)c(OCc3ccccc3)cc2N1.O=C1CCc2ccc(O)cc2N1.O=C=O.O=C=O.OB(O)c1ccc(Cl)cc1.[2H]C
InChIInChI=1S/C22H18ClNO2.C21H25NO2.C16H14BrNO2.C12H15BrO2.C9H9NO2.C6H6BClO2.CH3F.2CO2.2CH4/c23-18-9-6-16(7-10-18)19-12-17-8-11-22(25)24-20(17)13-21(19)26-14-15-4-2-1-3-5-15;1-21(2,3)13-15-4-6-16(7-5-15)14-24-18-10-8-17-9-11-20(23)22-19(17)12-18;17-13-8-12-6-7-16(19)18-14(12)9-15(13)20-10-11-4-2-1-3-5-11;1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10;11-7-3-1-6-2-4-9(12)10-8(6)5-7;8-6-3-1-5(2-4-6)7(9)10;1-2;2*2-1-3;;/h1-7,9-10,12-13H,8,11,14H2,(H,24,25);4-8,10,12H,9,11,13-14H2,1-3H3,(H,22,23);1-5,8-9H,6-7,10H2,(H,18,19);4-7H,8H2,1-3H3;1,3,5,11H,2,4H2,(H,10,12);1-4,9-10H;1H3;;;2*1H4/i;;;;;;;;;1D;
InChIKeyKCMQHKQZUSOIOQ-VRTHQISOSA-N
MW1765.33 g/mol
LogP19.65
Rot. Bonds14

About 6-bromo-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;tert-butyl 4-(bromomethyl)benzoate;bis(carbon dioxide);(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;deuteriomethane;7-[[4-(2,2-dimethylpropyl)phenyl]methoxy]-3,4-dihydro-1H-quinolin-2-one;fluoromethane;7-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane

6-bromo-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;tert-butyl 4-(bromomethyl)benzoate;bis(carbon dioxide);(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;deuteriomethane;7-[[4-(2,2-dimethylpropyl)phenyl]methoxy]-3,4-dihydro-1H-quinolin-2-one;fluoromethane;7-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane (PubChem CID 159094553) has the molecular formula C91H98BBr2Cl2FN4O16 and a molecular weight of 1765.33 g/mol. Its IUPAC name is 6-bromo-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;tert-butyl 4-(bromomethyl)benzoate;bis(carbon dioxide);(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;deuteriomethane;7-[[4-(2,2-dimethylpropyl)phenyl]methoxy]-3,4-dihydro-1H-quinolin-2-one;fluoromethane;7-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane.

Molecular Properties

Compound Name6-bromo-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;tert-butyl 4-(bromomethyl)benzoate;bis(carbon dioxide);(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;deuteriomethane;7-[[4-(2,2-dimethylpropyl)phenyl]methoxy]-3,4-dihydro-1H-quinolin-2-one;fluoromethane;7-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane
PubChem CID159094553
Molecular FormulaC91H98BBr2Cl2FN4O16
Molecular Weight1765.33 g/mol
Exact Mass1761.49
IUPAC Name6-bromo-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;tert-butyl 4-(bromomethyl)benzoate;bis(carbon dioxide);(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;deuteriomethane;7-[[4-(2,2-dimethylpropyl)phenyl]methoxy]-3,4-dihydro-1H-quinolin-2-one;fluoromethane;7-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane
SMILESC.CC(C)(C)Cc1ccc(COc2ccc3c(c2)NC(=O)CC3)cc1.CC(C)(C)OC(=O)c1ccc(CBr)cc1.CF.O=C1CCc2cc(-c3ccc(Cl)cc3)c(OCc3ccccc3)cc2N1.O=C1CCc2cc(Br)c(OCc3ccccc3)cc2N1.O=C1CCc2ccc(O)cc2N1.O=C=O.O=C=O.OB(O)c1ccc(Cl)cc1.[2H]C
InChIInChI=1S/C22H18ClNO2.C21H25NO2.C16H14BrNO2.C12H15BrO2.C9H9NO2.C6H6BClO2.CH3F.2CO2.2CH4/c23-18-9-6-16(7-10-18)19-12-17-8-11-22(25)24-20(17)13-21(19)26-14-15-4-2-1-3-5-15;1-21(2,3)13-15-4-6-16(7-5-15)14-24-18-10-8-17-9-11-20(23)22-19(17)12-18;17-13-8-12-6-7-16(19)18-14(12)9-15(13)20-10-11-4-2-1-3-5-11;1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10;11-7-3-1-6-2-4-9(12)10-8(6)5-7;8-6-3-1-5(2-4-6)7(9)10;1-2;2*2-1-3;;/h1-7,9-10,12-13H,8,11,14H2,(H,24,25);4-8,10,12H,9,11,13-14H2,1-3H3,(H,22,23);1-5,8-9H,6-7,10H2,(H,18,19);4-7H,8H2,1-3H3;1,3,5,11H,2,4H2,(H,10,12);1-4,9-10H;1H3;;;2*1H4/i;;;;;;;;;1D;
InChIKeyKCMQHKQZUSOIOQ-VRTHQISOSA-N
XLogP19.65
TPSA299.36 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001765.33
LogP ≤ 519.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-bromo-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;tert-butyl 4-(bromomethyl)benzoate;bis(carbon dioxide);(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;deuteriomethane;7-[[4-(2,2-dimethylpropyl)phenyl]methoxy]-3,4-dihydro-1H-quinolin-2-one;fluoromethane;7-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;tert-butyl 4-(bromomethyl)benzoate;bis(carbon dioxide);(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;deuteriomethane;7-[[4-(2,2-dimethylpropyl)phenyl]methoxy]-3,4-dihydro-1H-quinolin-2-one;fluoromethane;7-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane?
The IUPAC name of 6-bromo-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;tert-butyl 4-(bromomethyl)benzoate;bis(carbon dioxide);(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;deuteriomethane;7-[[4-(2,2-dimethylpropyl)phenyl]methoxy]-3,4-dihydro-1H-quinolin-2-one;fluoromethane;7-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane (CID 159094553) is 6-bromo-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;tert-butyl 4-(bromomethyl)benzoate;bis(carbon dioxide);(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;deuteriomethane;7-[[4-(2,2-dimethylpropyl)phenyl]methoxy]-3,4-dihydro-1H-quinolin-2-one;fluoromethane;7-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane.
What is the SMILES notation for 6-bromo-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;tert-butyl 4-(bromomethyl)benzoate;bis(carbon dioxide);(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;deuteriomethane;7-[[4-(2,2-dimethylpropyl)phenyl]methoxy]-3,4-dihydro-1H-quinolin-2-one;fluoromethane;7-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane?
The canonical SMILES for 6-bromo-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;tert-butyl 4-(bromomethyl)benzoate;bis(carbon dioxide);(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;deuteriomethane;7-[[4-(2,2-dimethylpropyl)phenyl]methoxy]-3,4-dihydro-1H-quinolin-2-one;fluoromethane;7-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane is C.CC(C)(C)Cc1ccc(COc2ccc3c(c2)NC(=O)CC3)cc1.CC(C)(C)OC(=O)c1ccc(CBr)cc1.CF.O=C1CCc2cc(-c3ccc(Cl)cc3)c(OCc3ccccc3)cc2N1.O=C1CCc2cc(Br)c(OCc3ccccc3)cc2N1.O=C1CCc2ccc(O)cc2N1.O=C=O.O=C=O.OB(O)c1ccc(Cl)cc1.[2H]C.
What is the InChIKey of 6-bromo-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;tert-butyl 4-(bromomethyl)benzoate;bis(carbon dioxide);(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;deuteriomethane;7-[[4-(2,2-dimethylpropyl)phenyl]methoxy]-3,4-dihydro-1H-quinolin-2-one;fluoromethane;7-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane?
The InChIKey is KCMQHKQZUSOIOQ-VRTHQISOSA-N. The full InChI is InChI=1S/C22H18ClNO2.C21H25NO2.C16H14BrNO2.C12H15BrO2.C9H9NO2.C6H6BClO2.CH3F.2CO2.2CH4/c23-18-9-6-16(7-10-18)19-12-17-8-11-22(25)24-20(17)13-21(19)26-14-15-4-2-1-3-5-15;1-21(2,3)13-15-4-6-16(7-5-15)14-24-18-10-8-17-9-11-20(23)22-19(17)12-18;17-13-8-12-6-7-16(19)18-14(12)9-15(13)20-10-11-4-2-1-3-5-11;1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10;11-7-3-1-6-2-4-9(12)10-8(6)5-7;8-6-3-1-5(2-4-6)7(9)10;1-2;2*2-1-3;;/h1-7,9-10,12-13H,8,11,14H2,(H,24,25);4-8,10,12H,9,11,13-14H2,1-3H3,(H,22,23);1-5,8-9H,6-7,10H2,(H,18,19);4-7H,8H2,1-3H3;1,3,5,11H,2,4H2,(H,10,12);1-4,9-10H;1H3;;;2*1H4/i;;;;;;;;;1D;.
What are the key properties of 6-bromo-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;tert-butyl 4-(bromomethyl)benzoate;bis(carbon dioxide);(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;deuteriomethane;7-[[4-(2,2-dimethylpropyl)phenyl]methoxy]-3,4-dihydro-1H-quinolin-2-one;fluoromethane;7-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane?
6-bromo-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;tert-butyl 4-(bromomethyl)benzoate;bis(carbon dioxide);(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;deuteriomethane;7-[[4-(2,2-dimethylpropyl)phenyl]methoxy]-3,4-dihydro-1H-quinolin-2-one;fluoromethane;7-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane has a molecular weight of 1765.33 g/mol, XLogP of 19.65, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;tert-butyl 4-(bromomethyl)benzoate;bis(carbon dioxide);(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one;deuteriomethane;7-[[4-(2,2-dimethylpropyl)phenyl]methoxy]-3,4-dihydro-1H-quinolin-2-one;fluoromethane;7-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane is sourced from PubChem (CID 159094553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).