sodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine

C75H105ClN3NaO20 — CID 159328780

IUPACsodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine
SMILESC.CCNC.CCOC(=O)COc1ccc(C[C@H](C)C(=O)N(C)CC)cc1C(=O)OCC.CCOC(=O)COc1ccc(C[C@H](C)C(=O)O)cc1C(=O)OCC.CN.COc1cc(O)ccc1C=O.COc1cc(OCc2ccc(C)cc2)ccc1C=O.C[O-].Cc1ccc(CCl)cc1.[Na+]
InChIInChI=1S/C20H29NO6.C17H22O7.C16H16O3.C8H9Cl.C8H8O3.C3H9N.CH5N.CH3O.CH4.Na/c1-6-21(5)19(23)14(4)11-15-9-10-17(27-13-18(22)25-7-2)16(12-15)20(24)26-8-3;1-4-22-15(18)10-24-14-7-6-12(8-11(3)16(19)20)9-13(14)17(21)23-5-2;1-12-3-5-13(6-4-12)11-19-15-8-7-14(10-17)16(9-15)18-2;1-7-2-4-8(6-9)5-3-7;1-11-8-4-7(10)3-2-6(8)5-9;1-3-4-2;2*1-2;;/h9-10,12,14H,6-8,11,13H2,1-5H3;6-7,9,11H,4-5,8,10H2,1-3H3,(H,19,20);3-10H,11H2,1-2H3;2-5H,6H2,1H3;2-5,10H,1H3;4H,3H2,1-2H3;2H2,1H3;1H3;1H4;/q;;;;;;;-1;;+1/t14-;11-;;;;;;;;/m00......../s1
InChIKeyLESBSXGLNKKLLA-GXFYNOGOSA-N
MW1427.11 g/mol
LogP8.29
Rot. Bonds28

About sodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine

sodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine (PubChem CID 159328780) has the molecular formula C75H105ClN3NaO20 and a molecular weight of 1427.11 g/mol. Its IUPAC name is sodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine.

Molecular Properties

Compound Namesodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine
PubChem CID159328780
Molecular FormulaC75H105ClN3NaO20
Molecular Weight1427.11 g/mol
Exact Mass1425.69
IUPAC Namesodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine
SMILESC.CCNC.CCOC(=O)COc1ccc(C[C@H](C)C(=O)N(C)CC)cc1C(=O)OCC.CCOC(=O)COc1ccc(C[C@H](C)C(=O)O)cc1C(=O)OCC.CN.COc1cc(O)ccc1C=O.COc1cc(OCc2ccc(C)cc2)ccc1C=O.C[O-].Cc1ccc(CCl)cc1.[Na+]
InChIInChI=1S/C20H29NO6.C17H22O7.C16H16O3.C8H9Cl.C8H8O3.C3H9N.CH5N.CH3O.CH4.Na/c1-6-21(5)19(23)14(4)11-15-9-10-17(27-13-18(22)25-7-2)16(12-15)20(24)26-8-3;1-4-22-15(18)10-24-14-7-6-12(8-11(3)16(19)20)9-13(14)17(21)23-5-2;1-12-3-5-13(6-4-12)11-19-15-8-7-14(10-17)16(9-15)18-2;1-7-2-4-8(6-9)5-3-7;1-11-8-4-7(10)3-2-6(8)5-9;1-3-4-2;2*1-2;;/h9-10,12,14H,6-8,11,13H2,1-5H3;6-7,9,11H,4-5,8,10H2,1-3H3,(H,19,20);3-10H,11H2,1-2H3;2-5H,6H2,1H3;2-5,10H,1H3;4H,3H2,1-2H3;2H2,1H3;1H3;1H4;/q;;;;;;;-1;;+1/t14-;11-;;;;;;;;/m00......../s1
InChIKeyLESBSXGLNKKLLA-GXFYNOGOSA-N
XLogP8.29
TPSA324.44 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001427.11
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze sodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine with MolForge

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Related Compounds

ethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate
CID 59897166
4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid
CID 20599428
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
ethyl 2-(4-formyl-3-hydroxyphenoxy)acetate
CID 13400689
2-methoxy-4-[2-(4-methylphenyl)ethoxy]benzaldehyde
CID 51340439
(2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid
CID 59075740
ethyl (Z)-2-formamido-3-(2-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 5368608
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
ethyl 2-[4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]phenoxy]acetate
CID 133171031
ethyl 2-[4-(4-hydroxyphenyl)-2-[(4-phenylphenyl)methyl]phenoxy]acetate
CID 73333943
1-(4-ethoxy-2-methoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826653
CID 88937368
CID 88937368

Frequently Asked Questions

What is the IUPAC name of sodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine?
The IUPAC name of sodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine (CID 159328780) is sodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine.
What is the SMILES notation for sodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine?
The canonical SMILES for sodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine is C.CCNC.CCOC(=O)COc1ccc(C[C@H](C)C(=O)N(C)CC)cc1C(=O)OCC.CCOC(=O)COc1ccc(C[C@H](C)C(=O)O)cc1C(=O)OCC.CN.COc1cc(O)ccc1C=O.COc1cc(OCc2ccc(C)cc2)ccc1C=O.C[O-].Cc1ccc(CCl)cc1.[Na+].
What is the InChIKey of sodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine?
The InChIKey is LESBSXGLNKKLLA-GXFYNOGOSA-N. The full InChI is InChI=1S/C20H29NO6.C17H22O7.C16H16O3.C8H9Cl.C8H8O3.C3H9N.CH5N.CH3O.CH4.Na/c1-6-21(5)19(23)14(4)11-15-9-10-17(27-13-18(22)25-7-2)16(12-15)20(24)26-8-3;1-4-22-15(18)10-24-14-7-6-12(8-11(3)16(19)20)9-13(14)17(21)23-5-2;1-12-3-5-13(6-4-12)11-19-15-8-7-14(10-17)16(9-15)18-2;1-7-2-4-8(6-9)5-3-7;1-11-8-4-7(10)3-2-6(8)5-9;1-3-4-2;2*1-2;;/h9-10,12,14H,6-8,11,13H2,1-5H3;6-7,9,11H,4-5,8,10H2,1-3H3,(H,19,20);3-10H,11H2,1-2H3;2-5H,6H2,1H3;2-5,10H,1H3;4H,3H2,1-2H3;2H2,1H3;1H3;1H4;/q;;;;;;;-1;;+1/t14-;11-;;;;;;;;/m00......../s1.
What are the key properties of sodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine?
sodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine has a molecular weight of 1427.11 g/mol, XLogP of 8.29, 28 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(chloromethyl)-4-methylbenzene;(2S)-3-[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-methylpropanoic acid;ethyl 2-(2-ethoxy-2-oxoethoxy)-5-[(2S)-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]benzoate;4-hydroxy-2-methoxybenzaldehyde;methanamine;methane;methanolate;2-methoxy-4-[(4-methylphenyl)methoxy]benzaldehyde;N-methylethanamine is sourced from PubChem (CID 159328780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).