sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate

C25H26NaO5P — CID 23702042

IUPACsodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate
SMILESCC/C(=C(/CC)c1ccc(OP(=O)([O-])Oc2ccccc2)cc1)c1ccc(OC)cc1.[Na+]
InChIInChI=1S/C25H27O5P.Na/c1-4-24(19-11-15-21(28-3)16-12-19)25(5-2)20-13-17-23(18-14-20)30-31(26,27)29-22-9-7-6-8-10-22;/h6-18H,4-5H2,1-3H3,(H,26,27);/q;+1/p-1/b25-24+;
InChIKeyOJKKEDRTNABWLP-QREUMGABSA-M
MW460.44 g/mol
LogP3.36
Rot. Bonds9

About sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate

sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate (PubChem CID 23702042) has the molecular formula C25H26NaO5P and a molecular weight of 460.44 g/mol. Its IUPAC name is sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate.

Molecular Properties

Compound Namesodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate
PubChem CID23702042
Molecular FormulaC25H26NaO5P
Molecular Weight460.44 g/mol
Exact Mass460.14
IUPAC Namesodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate
SMILESCC/C(=C(/CC)c1ccc(OP(=O)([O-])Oc2ccccc2)cc1)c1ccc(OC)cc1.[Na+]
InChIInChI=1S/C25H27O5P.Na/c1-4-24(19-11-15-21(28-3)16-12-19)25(5-2)20-13-17-23(18-14-20)30-31(26,27)29-22-9-7-6-8-10-22;/h6-18H,4-5H2,1-3H3,(H,26,27);/q;+1/p-1/b25-24+;
InChIKeyOJKKEDRTNABWLP-QREUMGABSA-M
XLogP3.36
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate
CID 158307439
disodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate
CID 76970428
disodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate
CID 3034879
[4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate
CID 3034369
1-[(Z)-1,2-diphenylbut-1-enyl]-4-methoxybenzene;ethane
CID 170597875
potassium diphenyl phosphate
CID 23671717
cesium diphenyl phosphate
CID 23664598
sodium (4-methoxyphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate
CID 23708345
1-ethoxy-4-[1-(4-methoxyphenyl)-1-phenylbut-1-en-2-yl]benzene
CID 173277098
sodium 2-hydroxypropyl (4-methoxyphenyl) phosphate
CID 101457626
sodium [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]phenyl] phenyl phosphate
CID 23696469
1-methoxy-4-[(Z)-2-(4-methoxyphenyl)pent-2-en-3-yl]benzene
CID 13119213

Frequently Asked Questions

What is the IUPAC name of sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate?
The IUPAC name of sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate (CID 23702042) is sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate.
What is the SMILES notation for sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate?
The canonical SMILES for sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate is CC/C(=C(/CC)c1ccc(OP(=O)([O-])Oc2ccccc2)cc1)c1ccc(OC)cc1.[Na+].
What is the InChIKey of sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate?
The InChIKey is OJKKEDRTNABWLP-QREUMGABSA-M. The full InChI is InChI=1S/C25H27O5P.Na/c1-4-24(19-11-15-21(28-3)16-12-19)25(5-2)20-13-17-23(18-14-20)30-31(26,27)29-22-9-7-6-8-10-22;/h6-18H,4-5H2,1-3H3,(H,26,27);/q;+1/p-1/b25-24+;.
What are the key properties of sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate?
sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate has a molecular weight of 460.44 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate is sourced from PubChem (CID 23702042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).