dicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide

C50H56ClCs2N2NaO14 — CID 159090031

IUPACdicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide
SMILESCC1(C)CCOc2ccc(CCl)cc21.CC1(C)CCOc2ccc(COc3ccc([C@H](CC(=O)O)c4ccon4)cc3)cc21.COC(=O)C[C@@H](c1ccc(O)cc1)c1ccon1.O=CO[O-].[Cs+].[Cs+].[H-].[Na+].[OH-]
InChIInChI=1S/C24H25NO5.C13H13NO4.C12H15ClO.CH2O3.2Cs.Na.H2O.H/c1-24(2)10-12-28-22-8-3-16(13-20(22)24)15-29-18-6-4-17(5-7-18)19(14-23(26)27)21-9-11-30-25-21;1-17-13(16)8-11(12-6-7-18-14-12)9-2-4-10(15)5-3-9;1-12(2)5-6-14-11-4-3-9(8-13)7-10(11)12;2-1-4-3;;;;;/h3-9,11,13,19H,10,12,14-15H2,1-2H3,(H,26,27);2-7,11,15H,8H2,1H3;3-4,7H,5-6,8H2,1-2H3;1,3H;;;;1H2;/q;;;;3*+1;;-1/p-2/t19-;11-;;;;;;;/m00......./s1
InChIKeyPGWSVFMYXRXANP-MIRPPJGHSA-L
MW1233.25 g/mol
LogP-0.14
Rot. Bonds13

About dicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide

dicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide (PubChem CID 159090031) has the molecular formula C50H56ClCs2N2NaO14 and a molecular weight of 1233.25 g/mol. Its IUPAC name is dicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide.

Molecular Properties

Compound Namedicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide
PubChem CID159090031
Molecular FormulaC50H56ClCs2N2NaO14
Molecular Weight1233.25 g/mol
Exact Mass1232.14
IUPAC Namedicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide
SMILESCC1(C)CCOc2ccc(CCl)cc21.CC1(C)CCOc2ccc(COc3ccc([C@H](CC(=O)O)c4ccon4)cc3)cc21.COC(=O)C[C@@H](c1ccc(O)cc1)c1ccon1.O=CO[O-].[Cs+].[Cs+].[H-].[Na+].[OH-]
InChIInChI=1S/C24H25NO5.C13H13NO4.C12H15ClO.CH2O3.2Cs.Na.H2O.H/c1-24(2)10-12-28-22-8-3-16(13-20(22)24)15-29-18-6-4-17(5-7-18)19(14-23(26)27)21-9-11-30-25-21;1-17-13(16)8-11(12-6-7-18-14-12)9-2-4-10(15)5-3-9;1-12(2)5-6-14-11-4-3-9(8-13)7-10(11)12;2-1-4-3;;;;;/h3-9,11,13,19H,10,12,14-15H2,1-2H3,(H,26,27);2-7,11,15H,8H2,1H3;3-4,7H,5-6,8H2,1-2H3;1,3H;;;;1H2;/q;;;;3*+1;;-1/p-2/t19-;11-;;;;;;;/m00......./s1
InChIKeyPGWSVFMYXRXANP-MIRPPJGHSA-L
XLogP-0.14
TPSA242.94 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze dicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide 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

3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 67332531
dicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate
CID 158090477
(3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 144624243
3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
CID 143426874
ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
CID 162128873
3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 68684525
(3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 71122302
2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
CID 159570118
(3R)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 24897466
(3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid
CID 59218468
3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
CID 68686169
3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 67332600

Frequently Asked Questions

What is the IUPAC name of dicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide?
The IUPAC name of dicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide (CID 159090031) is dicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide.
What is the SMILES notation for dicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide?
The canonical SMILES for dicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide is CC1(C)CCOc2ccc(CCl)cc21.CC1(C)CCOc2ccc(COc3ccc([C@H](CC(=O)O)c4ccon4)cc3)cc21.COC(=O)C[C@@H](c1ccc(O)cc1)c1ccon1.O=CO[O-].[Cs+].[Cs+].[H-].[Na+].[OH-].
What is the InChIKey of dicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide?
The InChIKey is PGWSVFMYXRXANP-MIRPPJGHSA-L. The full InChI is InChI=1S/C24H25NO5.C13H13NO4.C12H15ClO.CH2O3.2Cs.Na.H2O.H/c1-24(2)10-12-28-22-8-3-16(13-20(22)24)15-29-18-6-4-17(5-7-18)19(14-23(26)27)21-9-11-30-25-21;1-17-13(16)8-11(12-6-7-18-14-12)9-2-4-10(15)5-3-9;1-12(2)5-6-14-11-4-3-9(8-13)7-10(11)12;2-1-4-3;;;;;/h3-9,11,13,19H,10,12,14-15H2,1-2H3,(H,26,27);2-7,11,15H,8H2,1H3;3-4,7H,5-6,8H2,1-2H3;1,3H;;;;1H2;/q;;;;3*+1;;-1/p-2/t19-;11-;;;;;;;/m00......./s1.
What are the key properties of dicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide?
dicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide has a molecular weight of 1233.25 g/mol, XLogP of -0.14, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide is sourced from PubChem (CID 159090031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).