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

C26H25NO7 — CID 67103271

IUPAC[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate
SMILESCOc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(OC(=O)c3ccccc3)c2)c(OC)c1
InChIInChI=1S/C26H25NO7/c1-30-19-15-22(32-3)20(23(16-19)33-4)11-13-25(28)27-18-10-12-21(31-2)24(14-18)34-26(29)17-8-6-5-7-9-17/h5-16H,1-4H3,(H,27,28)/b13-11+
InChIKeyPMQBZYCKVFIMIY-ACCUITESSA-N
MW463.49 g/mol
LogP4.59
Rot. Bonds9

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

[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate (PubChem CID 67103271) has the molecular formula C26H25NO7 and a molecular weight of 463.49 g/mol. Its IUPAC name is [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate.

Molecular Properties

Compound Name[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate
PubChem CID67103271
Molecular FormulaC26H25NO7
Molecular Weight463.49 g/mol
Exact Mass463.16
IUPAC Name[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate
SMILESCOc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(OC(=O)c3ccccc3)c2)c(OC)c1
InChIInChI=1S/C26H25NO7/c1-30-19-15-22(32-3)20(23(16-19)33-4)11-13-25(28)27-18-10-12-21(31-2)24(14-18)34-26(29)17-8-6-5-7-9-17/h5-16H,1-4H3,(H,27,28)/b13-11+
InChIKeyPMQBZYCKVFIMIY-ACCUITESSA-N
XLogP4.59
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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] 2-hydroxyacetate
CID 67102694
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] trifluoromethanesulfonate
CID 91601755
[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-hydroxy-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 87270050
2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid
CID 67103062
3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid
CID 10342644
(E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 10345448
2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid
CID 87270117
3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 68955710

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate?
The IUPAC name of [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate (CID 67103271) is [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate.
What is the SMILES notation for [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate?
The canonical SMILES for [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate is COc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(OC(=O)c3ccccc3)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate?
The InChIKey is PMQBZYCKVFIMIY-ACCUITESSA-N. The full InChI is InChI=1S/C26H25NO7/c1-30-19-15-22(32-3)20(23(16-19)33-4)11-13-25(28)27-18-10-12-21(31-2)24(14-18)34-26(29)17-8-6-5-7-9-17/h5-16H,1-4H3,(H,27,28)/b13-11+.
What are the key properties of [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate?
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate has a molecular weight of 463.49 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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] benzoate is sourced from PubChem (CID 67103271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).