[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate

C20H22NO9P — CID 58178345

IUPAC[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate
SMILESCOc1cc(-c2nocc2-c2cc(OC)c(OC)c(OP(=O)(O)O)c2)cc(C)c1OC
InChIInChI=1S/C20H22NO9P/c1-11-6-13(9-15(25-2)19(11)27-4)18-14(10-29-21-18)12-7-16(26-3)20(28-5)17(8-12)30-31(22,23)24/h6-10H,1-5H3,(H2,22,23,24)
InChIKeyCCINQSGSGJEORB-UHFFFAOYSA-N
MW451.37 g/mol
LogP3.82
Rot. Bonds8

About [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate

[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate (PubChem CID 58178345) has the molecular formula C20H22NO9P and a molecular weight of 451.37 g/mol. Its IUPAC name is [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate
PubChem CID58178345
Molecular FormulaC20H22NO9P
Molecular Weight451.37 g/mol
Exact Mass451.10
IUPAC Name[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate
SMILESCOc1cc(-c2nocc2-c2cc(OC)c(OC)c(OP(=O)(O)O)c2)cc(C)c1OC
InChIInChI=1S/C20H22NO9P/c1-11-6-13(9-15(25-2)19(11)27-4)18-14(10-29-21-18)12-7-16(26-3)20(28-5)17(8-12)30-31(22,23)24/h6-10H,1-5H3,(H2,22,23,24)
InChIKeyCCINQSGSGJEORB-UHFFFAOYSA-N
XLogP3.82
TPSA129.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] dihydrogen phosphate
CID 173032615
methyl 5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxybenzoate
CID 58178223
2-amino-N-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]propanamide;hydrochloride
CID 123477282
4-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 58177948
4-(4-propan-2-ylphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 58712207
4-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]benzenesulfonamide
CID 135391735
[1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyanilino]-3-methyl-1-oxopentan-2-yl]azanium
CID 58178347
4-prop-1-en-2-yl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 143281942
3-amino-1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]-4-(4-methoxyphenyl)butan-2-one
CID 58178114
[1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyanilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium chloride
CID 123620706
sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 10142508
sodium;hydride;[5-methoxy-2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate
CID 173007649

Frequently Asked Questions

What is the IUPAC name of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate?
The IUPAC name of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate (CID 58178345) is [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate.
What is the SMILES notation for [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate?
The canonical SMILES for [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate is COc1cc(-c2nocc2-c2cc(OC)c(OC)c(OP(=O)(O)O)c2)cc(C)c1OC.
What is the InChIKey of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate?
The InChIKey is CCINQSGSGJEORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22NO9P/c1-11-6-13(9-15(25-2)19(11)27-4)18-14(10-29-21-18)12-7-16(26-3)20(28-5)17(8-12)30-31(22,23)24/h6-10H,1-5H3,(H2,22,23,24).
What are the key properties of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate?
[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate has a molecular weight of 451.37 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2,3-dimethoxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 58178345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).