[2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy] dihydrogen phosphate

C18H19F2O9P — CID 91497115

IUPAC[2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy] dihydrogen phosphate
SMILESCOc1cc(C=Cc2ccc(OC(F)F)c(OOP(=O)(O)O)c2)cc(OC)c1OC
InChIInChI=1S/C18H19F2O9P/c1-24-15-9-12(10-16(25-2)17(15)26-3)5-4-11-6-7-13(27-18(19)20)14(8-11)28-29-30(21,22)23/h4-10,18H,1-3H3,(H2,21,22,23)
InChIKeyDZHDQROPJQTRSD-UHFFFAOYSA-N
MW448.31 g/mol
LogP3.89
Rot. Bonds10

About [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy] dihydrogen phosphate

[2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy] dihydrogen phosphate (PubChem CID 91497115) has the molecular formula C18H19F2O9P and a molecular weight of 448.31 g/mol. Its IUPAC name is [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy] dihydrogen phosphate
PubChem CID91497115
Molecular FormulaC18H19F2O9P
Molecular Weight448.31 g/mol
Exact Mass448.07
IUPAC Name[2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy] dihydrogen phosphate
SMILESCOc1cc(C=Cc2ccc(OC(F)F)c(OOP(=O)(O)O)c2)cc(OC)c1OC
InChIInChI=1S/C18H19F2O9P/c1-24-15-9-12(10-16(25-2)17(15)26-3)5-4-11-6-7-13(27-18(19)20)14(8-11)28-29-30(21,22)23/h4-10,18H,1-3H3,(H2,21,22,23)
InChIKeyDZHDQROPJQTRSD-UHFFFAOYSA-N
XLogP3.89
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
5-[(Z)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 137454170
sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 10142508
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
CID 59087049
CID 59087049
[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 53465498
5-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-2,3-dimethoxyphenol
CID 5386528
(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 27676534
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 53415045
5-[2-(4-fluoro-3-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460440
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-methylprop-2-en-1-amine
CID 79330049
4-[4-(difluoromethoxy)-3-methoxyphenyl]but-3-en-1-amine
CID 76996810

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy] dihydrogen phosphate?
The IUPAC name of [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy] dihydrogen phosphate (CID 91497115) is [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy] dihydrogen phosphate.
What is the SMILES notation for [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy] dihydrogen phosphate?
The canonical SMILES for [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy] dihydrogen phosphate is COc1cc(C=Cc2ccc(OC(F)F)c(OOP(=O)(O)O)c2)cc(OC)c1OC.
What is the InChIKey of [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy] dihydrogen phosphate?
The InChIKey is DZHDQROPJQTRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2O9P/c1-24-15-9-12(10-16(25-2)17(15)26-3)5-4-11-6-7-13(27-18(19)20)14(8-11)28-29-30(21,22)23/h4-10,18H,1-3H3,(H2,21,22,23).
What are the key properties of [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy] dihydrogen phosphate?
[2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy] dihydrogen phosphate has a molecular weight of 448.31 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy] dihydrogen phosphate is sourced from PubChem (CID 91497115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).