3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid

C48H48N2O20S2 — CID 161286544

IUPAC3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(-c3c(C(=O)O)cc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c(OC)c1.COc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(OC(=O)CC(=O)O)c2)c(OC)c1
InChIInChI=1S/C26H24N2O11S.C22H24O9S/c1-36-17-12-23(38-3)18(24(13-17)39-4)7-8-40(35)14-15-5-6-22(37-2)19(9-15)25-20(26(29)30)10-16(27(31)32)11-21(25)28(33)34;1-27-15-10-18(29-3)16(19(11-15)30-4)7-8-32(26)13-14-5-6-17(28-2)20(9-14)31-22(25)12-21(23)24/h5-13H,14H2,1-4H3,(H,29,30);5-11H,12-13H2,1-4H3,(H,23,24)/b2*8-7+
InChIKeyVFUHKBGSLBAONS-ONYUMSKCSA-N
MW1037.04 g/mol
LogP7.84
Rot. Bonds23

About 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid

3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid (PubChem CID 161286544) has the molecular formula C48H48N2O20S2 and a molecular weight of 1037.04 g/mol. Its IUPAC name is 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid
PubChem CID161286544
Molecular FormulaC48H48N2O20S2
Molecular Weight1037.04 g/mol
Exact Mass1036.22
IUPAC Name3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(-c3c(C(=O)O)cc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c(OC)c1.COc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(OC(=O)CC(=O)O)c2)c(OC)c1
InChIInChI=1S/C26H24N2O11S.C22H24O9S/c1-36-17-12-23(38-3)18(24(13-17)39-4)7-8-40(35)14-15-5-6-22(37-2)19(9-15)25-20(26(29)30)10-16(27(31)32)11-21(25)28(33)34;1-27-15-10-18(29-3)16(19(11-15)30-4)7-8-32(26)13-14-5-6-17(28-2)20(9-14)31-22(25)12-21(23)24/h5-13H,14H2,1-4H3,(H,29,30);5-11H,12-13H2,1-4H3,(H,23,24)/b2*8-7+
InChIKeyVFUHKBGSLBAONS-ONYUMSKCSA-N
XLogP7.84
TPSA295.16 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.04
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid with MolForge

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Related Compounds

[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 4-chloro-4-oxobutanoate
CID 11340946
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate
CID 67103049
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenol
CID 11474409
2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid
CID 68562399
2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid
CID 67102581
3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid
CID 11419427
4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid
CID 68557772
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 3,5-dinitrobenzoate
CID 11433261
2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-2-methylpropanoic acid
CID 150415614
diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate
CID 67103179
[2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate
CID 69119902
4-amino-2-(2-methoxyphenyl)-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]benzoic acid
CID 67102610

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid?
The IUPAC name of 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid (CID 161286544) is 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid.
What is the SMILES notation for 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid?
The canonical SMILES for 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid is COc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(-c3c(C(=O)O)cc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c(OC)c1.COc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(OC(=O)CC(=O)O)c2)c(OC)c1.
What is the InChIKey of 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid?
The InChIKey is VFUHKBGSLBAONS-ONYUMSKCSA-N. The full InChI is InChI=1S/C26H24N2O11S.C22H24O9S/c1-36-17-12-23(38-3)18(24(13-17)39-4)7-8-40(35)14-15-5-6-22(37-2)19(9-15)25-20(26(29)30)10-16(27(31)32)11-21(25)28(33)34;1-27-15-10-18(29-3)16(19(11-15)30-4)7-8-32(26)13-14-5-6-17(28-2)20(9-14)31-22(25)12-21(23)24/h5-13H,14H2,1-4H3,(H,29,30);5-11H,12-13H2,1-4H3,(H,23,24)/b2*8-7+.
What are the key properties of 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid?
3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid has a molecular weight of 1037.04 g/mol, XLogP of 7.84, 23 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid is sourced from PubChem (CID 161286544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).