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

C26H26N2O7 — CID 87270218

IUPAC4-amino-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]benzoic acid
SMILESCOc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(-c3cc(N)ccc3C(=O)O)c2)c(OC)c1
InChIInChI=1S/C26H26N2O7/c1-32-17-13-23(34-3)19(24(14-17)35-4)8-10-25(29)28-16-6-9-22(33-2)21(12-16)20-11-15(27)5-7-18(20)26(30)31/h5-14H,27H2,1-4H3,(H,28,29)(H,30,31)/b10-8+
InChIKeyJPZPZFFUVPDOBQ-CSKARUKUSA-N
MW478.50 g/mol
LogP4.32
Rot. Bonds9

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

4-amino-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]benzoic acid (PubChem CID 87270218) has the molecular formula C26H26N2O7 and a molecular weight of 478.50 g/mol. Its IUPAC name is 4-amino-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]benzoic acid
PubChem CID87270218
Molecular FormulaC26H26N2O7
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC Name4-amino-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]benzoic acid
SMILESCOc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(-c3cc(N)ccc3C(=O)O)c2)c(OC)c1
InChIInChI=1S/C26H26N2O7/c1-32-17-13-23(34-3)19(24(14-17)35-4)8-10-25(29)28-16-6-9-22(33-2)21(12-16)20-11-15(27)5-7-18(20)26(30)31/h5-14H,27H2,1-4H3,(H,28,29)(H,30,31)/b10-8+
InChIKeyJPZPZFFUVPDOBQ-CSKARUKUSA-N
XLogP4.32
TPSA129.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]benzoic acid with MolForge

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Related Compounds

4-amino-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzoic acid
CID 67103365
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
3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 68955710
2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid
CID 67103294
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]phenoxy]-3-oxopropanoic acid
CID 11419427
2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid
CID 87270117
[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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]benzoic acid?
The IUPAC name of 4-amino-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]benzoic acid (CID 87270218) is 4-amino-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]benzoic acid.
What is the SMILES notation for 4-amino-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]benzoic acid?
The canonical SMILES for 4-amino-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]benzoic acid is COc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(-c3cc(N)ccc3C(=O)O)c2)c(OC)c1.
What is the InChIKey of 4-amino-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]benzoic acid?
The InChIKey is JPZPZFFUVPDOBQ-CSKARUKUSA-N. The full InChI is InChI=1S/C26H26N2O7/c1-32-17-13-23(34-3)19(24(14-17)35-4)8-10-25(29)28-16-6-9-22(33-2)21(12-16)20-11-15(27)5-7-18(20)26(30)31/h5-14H,27H2,1-4H3,(H,28,29)(H,30,31)/b10-8+.
What are the key properties of 4-amino-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]benzoic acid?
4-amino-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]benzoic acid has a molecular weight of 478.50 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]benzoic acid is sourced from PubChem (CID 87270218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).