potassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate

C29H30KNO9 — CID 158026644

IUPACpotassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate
SMILESCOc1cc(COc2cc(/C=C/c3cc(C)c(C)c(OC)c3)ccc2OC)c([N+](=O)[O-])cc1OCCC(=O)[O-].[K+]
InChIInChI=1S/C29H31NO9.K/c1-18-12-21(14-25(36-4)19(18)2)7-6-20-8-9-24(35-3)27(13-20)39-17-22-15-26(37-5)28(16-23(22)30(33)34)38-11-10-29(31)32;/h6-9,12-16H,10-11,17H2,1-5H3,(H,31,32);/q;+1/p-1/b7-6+;
InChIKeyJZILVWWWHLBDPJ-UHDJGPCESA-M
MW575.66 g/mol
LogP1.51
Rot. Bonds13

About potassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate

potassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate (PubChem CID 158026644) has the molecular formula C29H30KNO9 and a molecular weight of 575.66 g/mol. Its IUPAC name is potassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate.

Molecular Properties

Compound Namepotassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate
PubChem CID158026644
Molecular FormulaC29H30KNO9
Molecular Weight575.66 g/mol
Exact Mass575.16
IUPAC Namepotassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate
SMILESCOc1cc(COc2cc(/C=C/c3cc(C)c(C)c(OC)c3)ccc2OC)c([N+](=O)[O-])cc1OCCC(=O)[O-].[K+]
InChIInChI=1S/C29H31NO9.K/c1-18-12-21(14-25(36-4)19(18)2)7-6-20-8-9-24(35-3)27(13-20)39-17-22-15-26(37-5)28(16-23(22)30(33)34)38-11-10-29(31)32;/h6-9,12-16H,10-11,17H2,1-5H3,(H,31,32);/q;+1/p-1/b7-6+;
InChIKeyJZILVWWWHLBDPJ-UHDJGPCESA-M
XLogP1.51
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze potassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate with MolForge

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Related Compounds

1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(2-nitrophenyl)methoxy]phenyl]ethenyl]benzene
CID 58864026
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
3-methoxy-5-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenol
CID 25050820
N-[2-(5-ethyl-2-methoxy-4-nitrophenoxy)ethyl]acetamide
CID 71835191
4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
CID 91418392
[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]methylidenehydrazine
CID 168531006
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
CID 10616322
[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43807940
[4-[2-(dimethylamino)ethoxy]-5-methoxy-2-nitrophenyl]methanol
CID 43311741
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715

Frequently Asked Questions

What is the IUPAC name of potassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate?
The IUPAC name of potassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate (CID 158026644) is potassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate.
What is the SMILES notation for potassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate?
The canonical SMILES for potassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate is COc1cc(COc2cc(/C=C/c3cc(C)c(C)c(OC)c3)ccc2OC)c([N+](=O)[O-])cc1OCCC(=O)[O-].[K+].
What is the InChIKey of potassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate?
The InChIKey is JZILVWWWHLBDPJ-UHDJGPCESA-M. The full InChI is InChI=1S/C29H31NO9.K/c1-18-12-21(14-25(36-4)19(18)2)7-6-20-8-9-24(35-3)27(13-20)39-17-22-15-26(37-5)28(16-23(22)30(33)34)38-11-10-29(31)32;/h6-9,12-16H,10-11,17H2,1-5H3,(H,31,32);/q;+1/p-1/b7-6+;.
What are the key properties of potassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate?
potassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate has a molecular weight of 575.66 g/mol, XLogP of 1.51, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate is sourced from PubChem (CID 158026644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).