2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid

C22H25NO8 — CID 67103062

IUPAC2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid
SMILESCOc1cc(OC)c(C=CC(=O)Nc2ccc(OC)c(C(C)(O)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C22H25NO8/c1-22(27,21(25)26)16-10-13(6-8-17(16)29-3)23-20(24)9-7-15-18(30-4)11-14(28-2)12-19(15)31-5/h6-12,27H,1-5H3,(H,23,24)(H,25,26)
InChIKeyPWCWTWUEUBKUPF-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.66
Rot. Bonds9

About 2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid

2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid (PubChem CID 67103062) has the molecular formula C22H25NO8 and a molecular weight of 431.44 g/mol. Its IUPAC name is 2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid
PubChem CID67103062
Molecular FormulaC22H25NO8
Molecular Weight431.44 g/mol
Exact Mass431.16
IUPAC Name2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid
SMILESCOc1cc(OC)c(C=CC(=O)Nc2ccc(OC)c(C(C)(O)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C22H25NO8/c1-22(27,21(25)26)16-10-13(6-8-17(16)29-3)23-20(24)9-7-15-18(30-4)11-14(28-2)12-19(15)31-5/h6-12,27H,1-5H3,(H,23,24)(H,25,26)
InChIKeyPWCWTWUEUBKUPF-UHFFFAOYSA-N
XLogP2.66
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 87270050
2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid
CID 87270117
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
2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid
CID 67103294
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
3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid
CID 11419427
[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate
CID 67102938
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate
CID 67103271
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate
CID 67102694
methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate
CID 68957821

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid?
The IUPAC name of 2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid (CID 67103062) is 2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid?
The canonical SMILES for 2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid is COc1cc(OC)c(C=CC(=O)Nc2ccc(OC)c(C(C)(O)C(=O)O)c2)c(OC)c1.
What is the InChIKey of 2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid?
The InChIKey is PWCWTWUEUBKUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO8/c1-22(27,21(25)26)16-10-13(6-8-17(16)29-3)23-20(24)9-7-15-18(30-4)11-14(28-2)12-19(15)31-5/h6-12,27H,1-5H3,(H,23,24)(H,25,26).
What are the key properties of 2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid?
2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid has a molecular weight of 431.44 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid is sourced from PubChem (CID 67103062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).