sodium;2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate

C39H44NNaO9 — CID 133082082

IUPACsodium;2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CN(CC(=O)[O-])c1ccc(C)cc1.C=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(=C)C)cc2)cc1.[Na+]
InChIInChI=1S/C23H24O4.C16H21NO5.Na/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4;1-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13;/h7-14H,1,3H2,2,4-6H3;4-7,14,18H,1,8-10H2,2-3H3,(H,19,20);/q;;+1/p-1
InChIKeyVJAUIANVVMMDII-UHFFFAOYSA-M
MW693.77 g/mol
LogP2.01
Rot. Bonds14

About sodium;2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate

sodium;2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 133082082) has the molecular formula C39H44NNaO9 and a molecular weight of 693.77 g/mol. Its IUPAC name is sodium;2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Namesodium;2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
PubChem CID133082082
Molecular FormulaC39H44NNaO9
Molecular Weight693.77 g/mol
Exact Mass693.29
IUPAC Namesodium;2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CN(CC(=O)[O-])c1ccc(C)cc1.C=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(=C)C)cc2)cc1.[Na+]
InChIInChI=1S/C23H24O4.C16H21NO5.Na/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4;1-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13;/h7-14H,1,3H2,2,4-6H3;4-7,14,18H,1,8-10H2,2-3H3,(H,19,20);/q;;+1/p-1
InChIKeyVJAUIANVVMMDII-UHFFFAOYSA-M
XLogP2.01
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.77
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze sodium;2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of sodium;2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate (CID 133082082) is sodium;2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for sodium;2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for sodium;2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CN(CC(=O)[O-])c1ccc(C)cc1.C=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(=C)C)cc2)cc1.[Na+].
What is the InChIKey of sodium;2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is VJAUIANVVMMDII-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24O4.C16H21NO5.Na/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4;1-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13;/h7-14H,1,3H2,2,4-6H3;4-7,14,18H,1,8-10H2,2-3H3,(H,19,20);/q;;+1/p-1.
What are the key properties of sodium;2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
sodium;2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 693.77 g/mol, XLogP of 2.01, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 133082082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).