[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate

C19H22NO9P — CID 67102938

IUPAC[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate
SMILESCOc1cc(OC)c(C=CC(=O)Nc2ccc(OC)c(OP(=O)(O)O)c2)c(OC)c1
InChIInChI=1S/C19H22NO9P/c1-25-13-10-16(27-3)14(17(11-13)28-4)6-8-19(21)20-12-5-7-15(26-2)18(9-12)29-30(22,23)24/h5-11H,1-4H3,(H,20,21)(H2,22,23,24)
InChIKeyUUBNUERKOFMFCH-UHFFFAOYSA-N
MW439.36 g/mol
LogP2.84
Rot. Bonds9

About [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate

[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate (PubChem CID 67102938) has the molecular formula C19H22NO9P and a molecular weight of 439.36 g/mol. Its IUPAC name is [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate
PubChem CID67102938
Molecular FormulaC19H22NO9P
Molecular Weight439.36 g/mol
Exact Mass439.10
IUPAC Name[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate
SMILESCOc1cc(OC)c(C=CC(=O)Nc2ccc(OC)c(OP(=O)(O)O)c2)c(OC)c1
InChIInChI=1S/C19H22NO9P/c1-25-13-10-16(27-3)14(17(11-13)28-4)6-8-19(21)20-12-5-7-15(26-2)18(9-12)29-30(22,23)24/h5-11H,1-4H3,(H,20,21)(H2,22,23,24)
InChIKeyUUBNUERKOFMFCH-UHFFFAOYSA-N
XLogP2.84
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 68957635
2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid
CID 67103294
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate
CID 67102694
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] trifluoromethanesulfonate
CID 91601755
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate
CID 67103271
3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 68955710
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
(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]anilino]propanoic acid
CID 10342644
2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid
CID 87270117

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate?
The IUPAC name of [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate (CID 67102938) is [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate?
The canonical SMILES for [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate is COc1cc(OC)c(C=CC(=O)Nc2ccc(OC)c(OP(=O)(O)O)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate?
The InChIKey is UUBNUERKOFMFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22NO9P/c1-25-13-10-16(27-3)14(17(11-13)28-4)6-8-19(21)20-12-5-7-15(26-2)18(9-12)29-30(22,23)24/h5-11H,1-4H3,(H,20,21)(H2,22,23,24).
What are the key properties of [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate?
[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate has a molecular weight of 439.36 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate is sourced from PubChem (CID 67102938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).