sodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide

C48H60ClN3NaO12+ — CID 158249081

IUPACsodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide
SMILESCCCCCCCCOCCl.CCCCCCCCOCOc1ccc(/C=C(\C#N)C(=O)O)cc1.N#C/C(=C\c1ccc(O)cc1)C(=O)O.N#C/C(=C\c1ccc(O)cc1)C(=O)O.[H+].[Na+].[OH-]
InChIInChI=1S/C19H25NO4.2C10H7NO3.C9H19ClO.Na.H2O/c1-2-3-4-5-6-7-12-23-15-24-18-10-8-16(9-11-18)13-17(14-20)19(21)22;2*11-6-8(10(13)14)5-7-1-3-9(12)4-2-7;1-2-3-4-5-6-7-8-11-9-10;;/h8-11,13H,2-7,12,15H2,1H3,(H,21,22);2*1-5,12H,(H,13,14);2-9H2,1H3;;1H2/q;;;;+1;/b17-13+;2*8-5+;;;
InChIKeyGGMKKEKMLASMHL-KLLSTAFZSA-N
MW929.46 g/mol
LogP7.66
Rot. Bonds24

About sodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide

sodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide (PubChem CID 158249081) has the molecular formula C48H60ClN3NaO12+ and a molecular weight of 929.46 g/mol. Its IUPAC name is sodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide.

Molecular Properties

Compound Namesodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide
PubChem CID158249081
Molecular FormulaC48H60ClN3NaO12+
Molecular Weight929.46 g/mol
Exact Mass928.38
IUPAC Namesodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide
SMILESCCCCCCCCOCCl.CCCCCCCCOCOc1ccc(/C=C(\C#N)C(=O)O)cc1.N#C/C(=C\c1ccc(O)cc1)C(=O)O.N#C/C(=C\c1ccc(O)cc1)C(=O)O.[H+].[Na+].[OH-]
InChIInChI=1S/C19H25NO4.2C10H7NO3.C9H19ClO.Na.H2O/c1-2-3-4-5-6-7-12-23-15-24-18-10-8-16(9-11-18)13-17(14-20)19(21)22;2*11-6-8(10(13)14)5-7-1-3-9(12)4-2-7;1-2-3-4-5-6-7-8-11-9-10;;/h8-11,13H,2-7,12,15H2,1H3,(H,21,22);2*1-5,12H,(H,13,14);2-9H2,1H3;;1H2/q;;;;+1;/b17-13+;2*8-5+;;;
InChIKeyGGMKKEKMLASMHL-KLLSTAFZSA-N
XLogP7.66
TPSA281.42 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.46
LogP ≤ 57.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide?
The IUPAC name of sodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide (CID 158249081) is sodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide.
What is the SMILES notation for sodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide?
The canonical SMILES for sodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide is CCCCCCCCOCCl.CCCCCCCCOCOc1ccc(/C=C(\C#N)C(=O)O)cc1.N#C/C(=C\c1ccc(O)cc1)C(=O)O.N#C/C(=C\c1ccc(O)cc1)C(=O)O.[H+].[Na+].[OH-].
What is the InChIKey of sodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide?
The InChIKey is GGMKKEKMLASMHL-KLLSTAFZSA-N. The full InChI is InChI=1S/C19H25NO4.2C10H7NO3.C9H19ClO.Na.H2O/c1-2-3-4-5-6-7-12-23-15-24-18-10-8-16(9-11-18)13-17(14-20)19(21)22;2*11-6-8(10(13)14)5-7-1-3-9(12)4-2-7;1-2-3-4-5-6-7-8-11-9-10;;/h8-11,13H,2-7,12,15H2,1H3,(H,21,22);2*1-5,12H,(H,13,14);2-9H2,1H3;;1H2/q;;;;+1;/b17-13+;2*8-5+;;;.
What are the key properties of sodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide?
sodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide has a molecular weight of 929.46 g/mol, XLogP of 7.66, 24 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide is sourced from PubChem (CID 158249081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).