[4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate

C18H22O8P2 — CID 3034369

IUPAC[4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate
SMILESCC/C(=C(\CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17-
InChIKeyNLORYLAYLIXTID-ZCXUNETKSA-N
MW428.31 g/mol
LogP4.36
Rot. Bonds8

About [4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate

[4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate (PubChem CID 3034369) has the molecular formula C18H22O8P2 and a molecular weight of 428.31 g/mol. Its IUPAC name is [4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate
PubChem CID3034369
Molecular FormulaC18H22O8P2
Molecular Weight428.31 g/mol
Exact Mass428.08
IUPAC Name[4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate
SMILESCC/C(=C(\CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17-
InChIKeyNLORYLAYLIXTID-ZCXUNETKSA-N
XLogP4.36
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate
CID 3034879
disodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate
CID 76970428
CID 172652800
CID 172652800
[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid
CID 173074726
sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate
CID 158307439
sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate
CID 23702042
(4-nonanoylphenyl) dihydrogen phosphate
CID 171472641
[4-[1,2-diphenyl-2-(4-phosphonooxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 155895268
[4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate
CID 22234939
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
[4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate
CID 176799738
[4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate
CID 11384786

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate (CID 3034369) is [4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate is CC/C(=C(\CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of [4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate?
The InChIKey is NLORYLAYLIXTID-ZCXUNETKSA-N. The full InChI is InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17-.
What are the key properties of [4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate?
[4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate has a molecular weight of 428.31 g/mol, XLogP of 4.36, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 3034369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).