[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate

C17H16NO6P — CID 69272257

IUPAC[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(C(C#N)=Cc2ccc(OP(=O)(O)O)cc2)cc1OC
InChIInChI=1S/C17H16NO6P/c1-22-16-8-5-13(10-17(16)23-2)14(11-18)9-12-3-6-15(7-4-12)24-25(19,20)21/h3-10H,1-2H3,(H2,19,20,21)
InChIKeyBECIDEZZGCESKP-UHFFFAOYSA-N
MW361.29 g/mol
LogP3.24
Rot. Bonds6

About [4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate

[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate (PubChem CID 69272257) has the molecular formula C17H16NO6P and a molecular weight of 361.29 g/mol. Its IUPAC name is [4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
PubChem CID69272257
Molecular FormulaC17H16NO6P
Molecular Weight361.29 g/mol
Exact Mass361.07
IUPAC Name[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(C(C#N)=Cc2ccc(OP(=O)(O)O)cc2)cc1OC
InChIInChI=1S/C17H16NO6P/c1-22-16-8-5-13(10-17(16)23-2)14(11-18)9-12-3-6-15(7-4-12)24-25(19,20)21/h3-10H,1-2H3,(H2,19,20,21)
InChIKeyBECIDEZZGCESKP-UHFFFAOYSA-N
XLogP3.24
TPSA109.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 10041861
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 23089833
2-(3,4-dimethoxyphenyl)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enenitrile
CID 4296561
4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate
CID 69270180
2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid
CID 69273149
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate
CID 39113804
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 3,5-dinitrobenzoate
CID 39113784
sodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate
CID 23673842
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(dimethylsulfamoyl)benzoate
CID 39113694
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate (CID 69272257) is [4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate is COc1ccc(C(C#N)=Cc2ccc(OP(=O)(O)O)cc2)cc1OC.
What is the InChIKey of [4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate?
The InChIKey is BECIDEZZGCESKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16NO6P/c1-22-16-8-5-13(10-17(16)23-2)14(11-18)9-12-3-6-15(7-4-12)24-25(19,20)21/h3-10H,1-2H3,(H2,19,20,21).
What are the key properties of [4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate?
[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate has a molecular weight of 361.29 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 69272257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).