sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate

C44H54NaO6P — CID 158307439

IUPACsodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate
SMILESCCCCOc1ccc(C(CC)=C(CC)c2ccc(OP(=O)([O-])Oc3ccc(C(CC)=C(CC)c4ccc(OCCCC)cc4)cc3)cc2)cc1.[Na+]
InChIInChI=1S/C44H55O6P.Na/c1-7-13-31-47-37-23-15-33(16-24-37)41(9-3)43(11-5)35-19-27-39(28-20-35)49-51(45,46)50-40-29-21-36(22-30-40)44(12-6)42(10-4)34-17-25-38(26-18-34)48-32-14-8-2;/h15-30H,7-14,31-32H2,1-6H3,(H,45,46);/q;+1/p-1
InChIKeyGNGHLFDGUUIRGA-UHFFFAOYSA-M
MW732.87 g/mol
LogP9.44
Rot. Bonds20

About sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate

sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate (PubChem CID 158307439) has the molecular formula C44H54NaO6P and a molecular weight of 732.87 g/mol. Its IUPAC name is sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate.

Molecular Properties

Compound Namesodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate
PubChem CID158307439
Molecular FormulaC44H54NaO6P
Molecular Weight732.87 g/mol
Exact Mass732.36
IUPAC Namesodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate
SMILESCCCCOc1ccc(C(CC)=C(CC)c2ccc(OP(=O)([O-])Oc3ccc(C(CC)=C(CC)c4ccc(OCCCC)cc4)cc3)cc2)cc1.[Na+]
InChIInChI=1S/C44H55O6P.Na/c1-7-13-31-47-37-23-15-33(16-24-37)41(9-3)43(11-5)35-19-27-39(28-20-35)49-51(45,46)50-40-29-21-36(22-30-40)44(12-6)42(10-4)34-17-25-38(26-18-34)48-32-14-8-2;/h15-30H,7-14,31-32H2,1-6H3,(H,45,46);/q;+1/p-1
InChIKeyGNGHLFDGUUIRGA-UHFFFAOYSA-M
XLogP9.44
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.87
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate
CID 76970428
sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate
CID 23702042
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
4-[4-(4-dodecoxyphenyl)hex-3-en-3-yl]phenol
CID 72958463
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate
CID 23696466
trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium
CID 102058066
(4-dodecoxyphenoxy)-methylphosphinic acid
CID 139804509
(4-butoxybenzoyl)-methanidylazanium
CID 59280565
dimagnesium;(4-butoxyphenyl)-dioxido-oxo-λ5-phosphane;dichloride
CID 153434115
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529

Frequently Asked Questions

What is the IUPAC name of sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate?
The IUPAC name of sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate (CID 158307439) is sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate.
What is the SMILES notation for sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate?
The canonical SMILES for sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate is CCCCOc1ccc(C(CC)=C(CC)c2ccc(OP(=O)([O-])Oc3ccc(C(CC)=C(CC)c4ccc(OCCCC)cc4)cc3)cc2)cc1.[Na+].
What is the InChIKey of sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate?
The InChIKey is GNGHLFDGUUIRGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H55O6P.Na/c1-7-13-31-47-37-23-15-33(16-24-37)41(9-3)43(11-5)35-19-27-39(28-20-35)49-51(45,46)50-40-29-21-36(22-30-40)44(12-6)42(10-4)34-17-25-38(26-18-34)48-32-14-8-2;/h15-30H,7-14,31-32H2,1-6H3,(H,45,46);/q;+1/p-1.
What are the key properties of sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate?
sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate has a molecular weight of 732.87 g/mol, XLogP of 9.44, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate is sourced from PubChem (CID 158307439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).