[4-[4-[4-(dimethylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-methoxyphenyl] dihydrogen phosphate

C19H22N3O5P — CID 19095145

IUPAC[4-[4-[4-(dimethylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-methoxyphenyl] dihydrogen phosphate
SMILESCOc1cc(-c2nc(-c3ccc(N(C)C)cc3)c(C)[nH]2)ccc1OP(=O)(O)O
InChIInChI=1S/C19H22N3O5P/c1-12-18(13-5-8-15(9-6-13)22(2)3)21-19(20-12)14-7-10-16(17(11-14)26-4)27-28(23,24)25/h5-11H,1-4H3,(H,20,21)(H2,23,24,25)
InChIKeySMMLWEKUKDTTLN-UHFFFAOYSA-N
MW403.38 g/mol
LogP3.60
Rot. Bonds6

About [4-[4-[4-(dimethylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-methoxyphenyl] dihydrogen phosphate

[4-[4-[4-(dimethylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-methoxyphenyl] dihydrogen phosphate (PubChem CID 19095145) has the molecular formula C19H22N3O5P and a molecular weight of 403.38 g/mol. Its IUPAC name is [4-[4-[4-(dimethylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-methoxyphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[4-[4-(dimethylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-methoxyphenyl] dihydrogen phosphate
PubChem CID19095145
Molecular FormulaC19H22N3O5P
Molecular Weight403.38 g/mol
Exact Mass403.13
IUPAC Name[4-[4-[4-(dimethylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-methoxyphenyl] dihydrogen phosphate
SMILESCOc1cc(-c2nc(-c3ccc(N(C)C)cc3)c(C)[nH]2)ccc1OP(=O)(O)O
InChIInChI=1S/C19H22N3O5P/c1-12-18(13-5-8-15(9-6-13)22(2)3)21-19(20-12)14-7-10-16(17(11-14)26-4)27-28(23,24)25/h5-11H,1-4H3,(H,20,21)(H2,23,24,25)
InChIKeySMMLWEKUKDTTLN-UHFFFAOYSA-N
XLogP3.60
TPSA107.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(dimethylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-methoxyphenyl] dihydrogen phosphate?
The IUPAC name of [4-[4-[4-(dimethylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-methoxyphenyl] dihydrogen phosphate (CID 19095145) is [4-[4-[4-(dimethylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-methoxyphenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[4-[4-(dimethylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-methoxyphenyl] dihydrogen phosphate?
The canonical SMILES for [4-[4-[4-(dimethylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-methoxyphenyl] dihydrogen phosphate is COc1cc(-c2nc(-c3ccc(N(C)C)cc3)c(C)[nH]2)ccc1OP(=O)(O)O.
What is the InChIKey of [4-[4-[4-(dimethylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-methoxyphenyl] dihydrogen phosphate?
The InChIKey is SMMLWEKUKDTTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N3O5P/c1-12-18(13-5-8-15(9-6-13)22(2)3)21-19(20-12)14-7-10-16(17(11-14)26-4)27-28(23,24)25/h5-11H,1-4H3,(H,20,21)(H2,23,24,25).
What are the key properties of [4-[4-[4-(dimethylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-methoxyphenyl] dihydrogen phosphate?
[4-[4-[4-(dimethylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-methoxyphenyl] dihydrogen phosphate has a molecular weight of 403.38 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(dimethylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-methoxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 19095145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).