4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid

C24H27NO12S — CID 67102488

IUPAC4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid
SMILESCOc1cc(OC)c(C=CS(=O)(=O)Nc2ccc(OC)c(OC(=O)COC(=O)CCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C24H27NO12S/c1-32-16-12-19(34-3)17(20(13-16)35-4)9-10-38(30,31)25-15-5-6-18(33-2)21(11-15)37-24(29)14-36-23(28)8-7-22(26)27/h5-6,9-13,25H,7-8,14H2,1-4H3,(H,26,27)
InChIKeyUGUYPBXLPWBKAG-UHFFFAOYSA-N
MW553.54 g/mol
LogP2.45
Rot. Bonds14

About 4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid

4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid (PubChem CID 67102488) has the molecular formula C24H27NO12S and a molecular weight of 553.54 g/mol. Its IUPAC name is 4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid
PubChem CID67102488
Molecular FormulaC24H27NO12S
Molecular Weight553.54 g/mol
Exact Mass553.13
IUPAC Name4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid
SMILESCOc1cc(OC)c(C=CS(=O)(=O)Nc2ccc(OC)c(OC(=O)COC(=O)CCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C24H27NO12S/c1-32-16-12-19(34-3)17(20(13-16)35-4)9-10-38(30,31)25-15-5-6-18(33-2)21(11-15)37-24(29)14-36-23(28)8-7-22(26)27/h5-6,9-13,25H,7-8,14H2,1-4H3,(H,26,27)
InChIKeyUGUYPBXLPWBKAG-UHFFFAOYSA-N
XLogP2.45
TPSA172.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate
CID 67102628
2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid
CID 67102910
3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid
CID 10310996
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]anilino]acetic acid
CID 66810663
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate
CID 77278786
[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]anilino]-2-oxoethyl] acetate
CID 67319141
2-chloro-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl]acetamide
CID 10151889
N-(3-amino-4-methoxyphenyl)-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide;(2S)-2,6-diaminohexanamide
CID 67318094
3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid
CID 11419427
ethyl (E)-4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]but-2-enoate;molecular hydrogen
CID 145244680
(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 71745325
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate
CID 67102694

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid (CID 67102488) is 4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid is COc1cc(OC)c(C=CS(=O)(=O)Nc2ccc(OC)c(OC(=O)COC(=O)CCC(=O)O)c2)c(OC)c1.
What is the InChIKey of 4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid?
The InChIKey is UGUYPBXLPWBKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO12S/c1-32-16-12-19(34-3)17(20(13-16)35-4)9-10-38(30,31)25-15-5-6-18(33-2)21(11-15)37-24(29)14-36-23(28)8-7-22(26)27/h5-6,9-13,25H,7-8,14H2,1-4H3,(H,26,27).
What are the key properties of 4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid?
4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid has a molecular weight of 553.54 g/mol, XLogP of 2.45, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 67102488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).