dipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate

C33H45Br3K2O9 — CID 158430974

IUPACdipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate
SMILESBrCCCCCCBr.C.C.O=CO[O-].O=c1ccc2ccc(O)cc2o1.O=c1ccc2ccc(OCCCCCCBr)cc2o1.[H-].[K+].[K+]
InChIInChI=1S/C15H17BrO3.C9H6O3.C6H12Br2.CH2O3.2CH4.2K.H/c16-9-3-1-2-4-10-18-13-7-5-12-6-8-15(17)19-14(12)11-13;10-7-3-1-6-2-4-9(11)12-8(6)5-7;7-5-3-1-2-4-6-8;2-1-4-3;;;;;/h5-8,11H,1-4,9-10H2;1-5,10H;1-6H2;1,3H;2*1H4;;;/q;;;;;;2*+1;-1/p-1
InChIKeyMBXZGCRAHQBMHJ-UHFFFAOYSA-M
MW903.62 g/mol
LogP2.79
Rot. Bonds13

About dipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate

dipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate (PubChem CID 158430974) has the molecular formula C33H45Br3K2O9 and a molecular weight of 903.62 g/mol. Its IUPAC name is dipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate.

Molecular Properties

Compound Namedipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate
PubChem CID158430974
Molecular FormulaC33H45Br3K2O9
Molecular Weight903.62 g/mol
Exact Mass899.99
IUPAC Namedipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate
SMILESBrCCCCCCBr.C.C.O=CO[O-].O=c1ccc2ccc(O)cc2o1.O=c1ccc2ccc(OCCCCCCBr)cc2o1.[H-].[K+].[K+]
InChIInChI=1S/C15H17BrO3.C9H6O3.C6H12Br2.CH2O3.2CH4.2K.H/c16-9-3-1-2-4-10-18-13-7-5-12-6-8-15(17)19-14(12)11-13;10-7-3-1-6-2-4-9(11)12-8(6)5-7;7-5-3-1-2-4-6-8;2-1-4-3;;;;;/h5-8,11H,1-4,9-10H2;1-5,10H;1-6H2;1,3H;2*1H4;;;/q;;;;;;2*+1;-1/p-1
InChIKeyMBXZGCRAHQBMHJ-UHFFFAOYSA-M
XLogP2.79
TPSA139.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500903.62
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate
CID 86595691
6-(2-oxochromen-7-yl)oxyhexanal
CID 11414285
7-(8-hydroxyoctoxy)chromen-2-one
CID 11300756
7-(6-hydroxyhexoxy)chromen-2-one
CID 11369034
7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one
CID 91941162
ethyl 5-(2-oxochromen-7-yl)oxypentanoate
CID 10401949
7-(2-aminoethoxy)chromen-2-one
CID 82506816
dipotassium;1-bromo-3-chloropropane;4-[4-(3-chloropropoxy)phenyl]cyclohexan-1-one;hydride;4-(4-hydroxyphenyl)cyclohexan-1-one;methane;oxido formate
CID 159569735
7-hydroxy-3-(2-oxochromen-7-yl)oxychromen-2-one
CID 10925304
7-[(E)-4-bromobut-2-enoxy]chromen-2-one
CID 58205921
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413
7-[2-(4-fluorophenoxy)ethoxy]chromen-2-one
CID 7233626

Frequently Asked Questions

What is the IUPAC name of dipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate?
The IUPAC name of dipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate (CID 158430974) is dipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate.
What is the SMILES notation for dipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate?
The canonical SMILES for dipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate is BrCCCCCCBr.C.C.O=CO[O-].O=c1ccc2ccc(O)cc2o1.O=c1ccc2ccc(OCCCCCCBr)cc2o1.[H-].[K+].[K+].
What is the InChIKey of dipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate?
The InChIKey is MBXZGCRAHQBMHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17BrO3.C9H6O3.C6H12Br2.CH2O3.2CH4.2K.H/c16-9-3-1-2-4-10-18-13-7-5-12-6-8-15(17)19-14(12)11-13;10-7-3-1-6-2-4-9(11)12-8(6)5-7;7-5-3-1-2-4-6-8;2-1-4-3;;;;;/h5-8,11H,1-4,9-10H2;1-5,10H;1-6H2;1,3H;2*1H4;;;/q;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate?
dipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate has a molecular weight of 903.62 g/mol, XLogP of 2.79, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate is sourced from PubChem (CID 158430974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).