lithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide

C105H138BrCl3FLiN3NaO13 — CID 167610879

IUPAClithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide
SMILESC=C(C)C(=O)OC.C=C(c1ccccc1)c1cccc(COC2CCCCO2)c1.CCC(C)CC(CC(C)C(=O)OC)(c1ccccc1)c1cccc(CBr)c1.CCC(C)CC(CC(C)C(=O)OC)(c1ccccc1)c1cccc(CO)c1.ClC(Cl)Cl.[2H]CF.[CH2-]C(C)(CC(CC(C)CC)(c1ccccc1)c1cccc(COC2CCCCO2)c1)C(=O)OC.[Li+].[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C30H41O4.C24H31BrO2.C24H32O3.C20H22O2.C5H8O2.CHCl3.CH3F.Li.N3.Na/c1-6-23(2)20-30(25-14-8-7-9-15-25,22-29(3,4)28(31)32-5)26-16-12-13-24(19-26)21-34-27-17-10-11-18-33-27;2*1-5-18(2)15-24(16-19(3)23(26)27-4,21-11-7-6-8-12-21)22-13-9-10-20(14-22)17-25;1-16(18-9-3-2-4-10-18)19-11-7-8-17(14-19)15-22-20-12-5-6-13-21-20;1-4(2)5(6)7-3;2-1(3)4;1-2;;1-3-2;/h7-9,12-16,19,23,27H,3,6,10-11,17-18,20-22H2,1-2,4-5H3;6-14,18-19H,5,15-17H2,1-4H3;6-14,18-19,25H,5,15-17H2,1-4H3;2-4,7-11,14,20H,1,5-6,12-13,15H2;1H2,2-3H3;1H;1H3;;;/q-1;;;;;;;+1;-1;+1/i;;;;;;1D;;;
InChIKeyIQGNYFRKEDGRME-WPEJIVRLSA-N
MW1886.47 g/mol
LogP21.43
Rot. Bonds35

About lithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide

lithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide (PubChem CID 167610879) has the molecular formula C105H138BrCl3FLiN3NaO13 and a molecular weight of 1886.47 g/mol. Its IUPAC name is lithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide.

Molecular Properties

Compound Namelithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide
PubChem CID167610879
Molecular FormulaC105H138BrCl3FLiN3NaO13
Molecular Weight1886.47 g/mol
Exact Mass1882.86
IUPAC Namelithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide
SMILESC=C(C)C(=O)OC.C=C(c1ccccc1)c1cccc(COC2CCCCO2)c1.CCC(C)CC(CC(C)C(=O)OC)(c1ccccc1)c1cccc(CBr)c1.CCC(C)CC(CC(C)C(=O)OC)(c1ccccc1)c1cccc(CO)c1.ClC(Cl)Cl.[2H]CF.[CH2-]C(C)(CC(CC(C)CC)(c1ccccc1)c1cccc(COC2CCCCO2)c1)C(=O)OC.[Li+].[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C30H41O4.C24H31BrO2.C24H32O3.C20H22O2.C5H8O2.CHCl3.CH3F.Li.N3.Na/c1-6-23(2)20-30(25-14-8-7-9-15-25,22-29(3,4)28(31)32-5)26-16-12-13-24(19-26)21-34-27-17-10-11-18-33-27;2*1-5-18(2)15-24(16-19(3)23(26)27-4,21-11-7-6-8-12-21)22-13-9-10-20(14-22)17-25;1-16(18-9-3-2-4-10-18)19-11-7-8-17(14-19)15-22-20-12-5-6-13-21-20;1-4(2)5(6)7-3;2-1(3)4;1-2;;1-3-2;/h7-9,12-16,19,23,27H,3,6,10-11,17-18,20-22H2,1-2,4-5H3;6-14,18-19H,5,15-17H2,1-4H3;6-14,18-19,25H,5,15-17H2,1-4H3;2-4,7-11,14,20H,1,5-6,12-13,15H2;1H2,2-3H3;1H;1H3;;;/q-1;;;;;;;+1;-1;+1/i;;;;;;1D;;;
InChIKeyIQGNYFRKEDGRME-WPEJIVRLSA-N
XLogP21.43
TPSA221.05 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001886.47
LogP ≤ 521.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide with MolForge

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Related Compounds

methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate
CID 166056724
3-(oxan-2-yloxymethyl)benzamide
CID 139882771
methyl 4,4-bis[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]phenyl]-2,8-dimethyl-6-phenyldecanoate
CID 176587333
methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate
CID 170659344
methyl 7-[3-(oxan-2-yloxymethyl)phenyl]naphthalene-2-carboxylate
CID 10022408
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
CID 146792534
methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate
CID 69489989
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
2-[(3-fluorophenyl)methoxy]oxane
CID 22446153
1-[3-[2-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]ethanone
CID 122582585
2-[(3-nitrophenyl)methoxy]oxane
CID 10955574

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide?
The IUPAC name of lithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide (CID 167610879) is lithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide.
What is the SMILES notation for lithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide?
The canonical SMILES for lithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide is C=C(C)C(=O)OC.C=C(c1ccccc1)c1cccc(COC2CCCCO2)c1.CCC(C)CC(CC(C)C(=O)OC)(c1ccccc1)c1cccc(CBr)c1.CCC(C)CC(CC(C)C(=O)OC)(c1ccccc1)c1cccc(CO)c1.ClC(Cl)Cl.[2H]CF.[CH2-]C(C)(CC(CC(C)CC)(c1ccccc1)c1cccc(COC2CCCCO2)c1)C(=O)OC.[Li+].[N-]=[N+]=[N-].[Na+].
What is the InChIKey of lithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide?
The InChIKey is IQGNYFRKEDGRME-WPEJIVRLSA-N. The full InChI is InChI=1S/C30H41O4.C24H31BrO2.C24H32O3.C20H22O2.C5H8O2.CHCl3.CH3F.Li.N3.Na/c1-6-23(2)20-30(25-14-8-7-9-15-25,22-29(3,4)28(31)32-5)26-16-12-13-24(19-26)21-34-27-17-10-11-18-33-27;2*1-5-18(2)15-24(16-19(3)23(26)27-4,21-11-7-6-8-12-21)22-13-9-10-20(14-22)17-25;1-16(18-9-3-2-4-10-18)19-11-7-8-17(14-19)15-22-20-12-5-6-13-21-20;1-4(2)5(6)7-3;2-1(3)4;1-2;;1-3-2;/h7-9,12-16,19,23,27H,3,6,10-11,17-18,20-22H2,1-2,4-5H3;6-14,18-19H,5,15-17H2,1-4H3;6-14,18-19,25H,5,15-17H2,1-4H3;2-4,7-11,14,20H,1,5-6,12-13,15H2;1H2,2-3H3;1H;1H3;;;/q-1;;;;;;;+1;-1;+1/i;;;;;;1D;;;.
What are the key properties of lithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide?
lithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide has a molecular weight of 1886.47 g/mol, XLogP of 21.43, 35 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide is sourced from PubChem (CID 167610879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).