2-bromo-4,5-dimethoxyphenol;(2-bromo-4,5-dimethoxyphenyl) [1,3]dioxolo[4,5-g]cinnoline-4-carboxylate;16,17-dimethoxy-5,7,20-trioxa-11,12-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;[1,3]dioxolo[4,5-g]cinnoline-4-carbonyl bromide

C54H39Br3N6O18 — CID 159022066

IUPAC2-bromo-4,5-dimethoxyphenol;(2-bromo-4,5-dimethoxyphenyl) [1,3]dioxolo[4,5-g]cinnoline-4-carboxylate;16,17-dimethoxy-5,7,20-trioxa-11,12-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;[1,3]dioxolo[4,5-g]cinnoline-4-carbonyl bromide
SMILESCOc1cc(Br)c(OC(=O)c2cnnc3cc4c(cc23)OCO4)cc1OC.COc1cc(O)c(Br)cc1OC.COc1cc2oc(=O)c3c4cc5c(cc4nnc3c2cc1OC)OCO5.O=C(Br)c1cnnc2cc3c(cc12)OCO3
InChIInChI=1S/C18H13BrN2O6.C18H12N2O6.C10H5BrN2O3.C8H9BrO3/c1-23-14-4-11(19)13(6-15(14)24-2)27-18(22)10-7-20-21-12-5-17-16(3-9(10)12)25-8-26-17;1-22-12-4-9-11(6-13(12)23-2)26-18(21)16-8-3-14-15(25-7-24-14)5-10(8)19-20-17(9)16;11-10(14)6-3-12-13-7-2-9-8(1-5(6)7)15-4-16-9;1-11-7-3-5(9)6(10)4-8(7)12-2/h3-7H,8H2,1-2H3;3-6H,7H2,1-2H3;1-3H,4H2;3-4,10H,1-2H3
InChIKeyJTUZUSYJBGVYCE-UHFFFAOYSA-N
MW1299.64 g/mol
LogP10.06
Rot. Bonds9

About 2-bromo-4,5-dimethoxyphenol;(2-bromo-4,5-dimethoxyphenyl) [1,3]dioxolo[4,5-g]cinnoline-4-carboxylate;16,17-dimethoxy-5,7,20-trioxa-11,12-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;[1,3]dioxolo[4,5-g]cinnoline-4-carbonyl bromide

2-bromo-4,5-dimethoxyphenol;(2-bromo-4,5-dimethoxyphenyl) [1,3]dioxolo[4,5-g]cinnoline-4-carboxylate;16,17-dimethoxy-5,7,20-trioxa-11,12-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;[1,3]dioxolo[4,5-g]cinnoline-4-carbonyl bromide (PubChem CID 159022066) has the molecular formula C54H39Br3N6O18 and a molecular weight of 1299.64 g/mol. Its IUPAC name is 2-bromo-4,5-dimethoxyphenol;(2-bromo-4,5-dimethoxyphenyl) [1,3]dioxolo[4,5-g]cinnoline-4-carboxylate;16,17-dimethoxy-5,7,20-trioxa-11,12-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;[1,3]dioxolo[4,5-g]cinnoline-4-carbonyl bromide.

Molecular Properties

Compound Name2-bromo-4,5-dimethoxyphenol;(2-bromo-4,5-dimethoxyphenyl) [1,3]dioxolo[4,5-g]cinnoline-4-carboxylate;16,17-dimethoxy-5,7,20-trioxa-11,12-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;[1,3]dioxolo[4,5-g]cinnoline-4-carbonyl bromide
PubChem CID159022066
Molecular FormulaC54H39Br3N6O18
Molecular Weight1299.64 g/mol
Exact Mass1295.99
IUPAC Name2-bromo-4,5-dimethoxyphenol;(2-bromo-4,5-dimethoxyphenyl) [1,3]dioxolo[4,5-g]cinnoline-4-carboxylate;16,17-dimethoxy-5,7,20-trioxa-11,12-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;[1,3]dioxolo[4,5-g]cinnoline-4-carbonyl bromide
SMILESCOc1cc(Br)c(OC(=O)c2cnnc3cc4c(cc23)OCO4)cc1OC.COc1cc(O)c(Br)cc1OC.COc1cc2oc(=O)c3c4cc5c(cc4nnc3c2cc1OC)OCO5.O=C(Br)c1cnnc2cc3c(cc12)OCO3
InChIInChI=1S/C18H13BrN2O6.C18H12N2O6.C10H5BrN2O3.C8H9BrO3/c1-23-14-4-11(19)13(6-15(14)24-2)27-18(22)10-7-20-21-12-5-17-16(3-9(10)12)25-8-26-17;1-22-12-4-9-11(6-13(12)23-2)26-18(21)16-8-3-14-15(25-7-24-14)5-10(8)19-20-17(9)16;11-10(14)6-3-12-13-7-2-9-8(1-5(6)7)15-4-16-9;1-11-7-3-5(9)6(10)4-8(7)12-2/h3-7H,8H2,1-2H3;3-6H,7H2,1-2H3;1-3H,4H2;3-4,10H,1-2H3
InChIKeyJTUZUSYJBGVYCE-UHFFFAOYSA-N
XLogP10.06
TPSA281.91 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.64
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-bromo-4,5-dimethoxyphenol;(2-bromo-4,5-dimethoxyphenyl) [1,3]dioxolo[4,5-g]cinnoline-4-carboxylate;16,17-dimethoxy-5,7,20-trioxa-11,12-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;[1,3]dioxolo[4,5-g]cinnoline-4-carbonyl bromide with MolForge

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Related Compounds

[1,3]dioxolo[4,5-g]cinnoline-4-carboxylic acid
CID 23401185
16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid
CID 67471896
N-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide
CID 22139525
(2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone
CID 124891076
6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxylic acid
CID 89473085
6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 71517955
N-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide;N-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide
CID 160731227
21-[2-[benzyl(methyl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
CID 44586992
4-chloro-[1,3]dioxolo[4,5-g]cinnoline
CID 22139485
21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene-17-carbaldehyde
CID 88972400
13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione
CID 162928930
methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate
CID 134854549

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-dimethoxyphenol;(2-bromo-4,5-dimethoxyphenyl) [1,3]dioxolo[4,5-g]cinnoline-4-carboxylate;16,17-dimethoxy-5,7,20-trioxa-11,12-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;[1,3]dioxolo[4,5-g]cinnoline-4-carbonyl bromide?
The IUPAC name of 2-bromo-4,5-dimethoxyphenol;(2-bromo-4,5-dimethoxyphenyl) [1,3]dioxolo[4,5-g]cinnoline-4-carboxylate;16,17-dimethoxy-5,7,20-trioxa-11,12-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;[1,3]dioxolo[4,5-g]cinnoline-4-carbonyl bromide (CID 159022066) is 2-bromo-4,5-dimethoxyphenol;(2-bromo-4,5-dimethoxyphenyl) [1,3]dioxolo[4,5-g]cinnoline-4-carboxylate;16,17-dimethoxy-5,7,20-trioxa-11,12-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;[1,3]dioxolo[4,5-g]cinnoline-4-carbonyl bromide.
What is the SMILES notation for 2-bromo-4,5-dimethoxyphenol;(2-bromo-4,5-dimethoxyphenyl) [1,3]dioxolo[4,5-g]cinnoline-4-carboxylate;16,17-dimethoxy-5,7,20-trioxa-11,12-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;[1,3]dioxolo[4,5-g]cinnoline-4-carbonyl bromide?
The canonical SMILES for 2-bromo-4,5-dimethoxyphenol;(2-bromo-4,5-dimethoxyphenyl) [1,3]dioxolo[4,5-g]cinnoline-4-carboxylate;16,17-dimethoxy-5,7,20-trioxa-11,12-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;[1,3]dioxolo[4,5-g]cinnoline-4-carbonyl bromide is COc1cc(Br)c(OC(=O)c2cnnc3cc4c(cc23)OCO4)cc1OC.COc1cc(O)c(Br)cc1OC.COc1cc2oc(=O)c3c4cc5c(cc4nnc3c2cc1OC)OCO5.O=C(Br)c1cnnc2cc3c(cc12)OCO3.
What is the InChIKey of 2-bromo-4,5-dimethoxyphenol;(2-bromo-4,5-dimethoxyphenyl) [1,3]dioxolo[4,5-g]cinnoline-4-carboxylate;16,17-dimethoxy-5,7,20-trioxa-11,12-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;[1,3]dioxolo[4,5-g]cinnoline-4-carbonyl bromide?
The InChIKey is JTUZUSYJBGVYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O6.C18H12N2O6.C10H5BrN2O3.C8H9BrO3/c1-23-14-4-11(19)13(6-15(14)24-2)27-18(22)10-7-20-21-12-5-17-16(3-9(10)12)25-8-26-17;1-22-12-4-9-11(6-13(12)23-2)26-18(21)16-8-3-14-15(25-7-24-14)5-10(8)19-20-17(9)16;11-10(14)6-3-12-13-7-2-9-8(1-5(6)7)15-4-16-9;1-11-7-3-5(9)6(10)4-8(7)12-2/h3-7H,8H2,1-2H3;3-6H,7H2,1-2H3;1-3H,4H2;3-4,10H,1-2H3.
What are the key properties of 2-bromo-4,5-dimethoxyphenol;(2-bromo-4,5-dimethoxyphenyl) [1,3]dioxolo[4,5-g]cinnoline-4-carboxylate;16,17-dimethoxy-5,7,20-trioxa-11,12-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;[1,3]dioxolo[4,5-g]cinnoline-4-carbonyl bromide?
2-bromo-4,5-dimethoxyphenol;(2-bromo-4,5-dimethoxyphenyl) [1,3]dioxolo[4,5-g]cinnoline-4-carboxylate;16,17-dimethoxy-5,7,20-trioxa-11,12-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;[1,3]dioxolo[4,5-g]cinnoline-4-carbonyl bromide has a molecular weight of 1299.64 g/mol, XLogP of 10.06, 9 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-dimethoxyphenol;(2-bromo-4,5-dimethoxyphenyl) [1,3]dioxolo[4,5-g]cinnoline-4-carboxylate;16,17-dimethoxy-5,7,20-trioxa-11,12-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one;[1,3]dioxolo[4,5-g]cinnoline-4-carbonyl bromide is sourced from PubChem (CID 159022066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).