[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate

C21H23NO8 — CID 67102694

IUPAC[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate
SMILESCOc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(OC(=O)CO)c2)c(OC)c1
InChIInChI=1S/C21H23NO8/c1-26-14-10-17(28-3)15(18(11-14)29-4)6-8-20(24)22-13-5-7-16(27-2)19(9-13)30-21(25)12-23/h5-11,23H,12H2,1-4H3,(H,22,24)/b8-6+
InChIKeyWRJUPTYKQQETFQ-SOFGYWHQSA-N
MW417.41 g/mol
LogP2.27
Rot. Bonds9

About [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate

[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate (PubChem CID 67102694) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate.

Molecular Properties

Compound Name[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate
PubChem CID67102694
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate
SMILESCOc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(OC(=O)CO)c2)c(OC)c1
InChIInChI=1S/C21H23NO8/c1-26-14-10-17(28-3)15(18(11-14)29-4)6-8-20(24)22-13-5-7-16(27-2)19(9-13)30-21(25)12-23/h5-11,23H,12H2,1-4H3,(H,22,24)/b8-6+
InChIKeyWRJUPTYKQQETFQ-SOFGYWHQSA-N
XLogP2.27
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid
CID 11419427
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate
CID 67103271
2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid
CID 67103294
[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate
CID 67102938
N-(3-amino-4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 68957635
[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate
CID 91601755
3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid
CID 10342644
2-hydroxy-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 87270050
(E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 10345448
2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid
CID 67103062
2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid
CID 87270117
(E)-N-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 67102748

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate?
The IUPAC name of [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate (CID 67102694) is [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate.
What is the SMILES notation for [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate?
The canonical SMILES for [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate is COc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(OC(=O)CO)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate?
The InChIKey is WRJUPTYKQQETFQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H23NO8/c1-26-14-10-17(28-3)15(18(11-14)29-4)6-8-20(24)22-13-5-7-16(27-2)19(9-13)30-21(25)12-23/h5-11,23H,12H2,1-4H3,(H,22,24)/b8-6+.
What are the key properties of [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate?
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate has a molecular weight of 417.41 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate is sourced from PubChem (CID 67102694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).