sodium [4-(2-cyclohexyl-2-phenylethenyl)phenyl] (2-methylphenyl) phosphate

C27H28NaO4P — CID 74087790

IUPACsodium [4-(2-cyclohexyl-2-phenylethenyl)phenyl] (2-methylphenyl) phosphate
SMILESCc1ccccc1OP(=O)([O-])Oc1ccc(C=C(c2ccccc2)C2CCCCC2)cc1.[Na+]
InChIInChI=1S/C27H29O4P.Na/c1-21-10-8-9-15-27(21)31-32(28,29)30-25-18-16-22(17-19-25)20-26(23-11-4-2-5-12-23)24-13-6-3-7-14-24;/h2,4-5,8-12,15-20,24H,3,6-7,13-14H2,1H3,(H,28,29);/q;+1/p-1
InChIKeyMPRJPTRBSYYFSH-UHFFFAOYSA-M
MW470.48 g/mol
LogP4.05
Rot. Bonds7

About sodium [4-(2-cyclohexyl-2-phenylethenyl)phenyl] (2-methylphenyl) phosphate

sodium [4-(2-cyclohexyl-2-phenylethenyl)phenyl] (2-methylphenyl) phosphate (PubChem CID 74087790) has the molecular formula C27H28NaO4P and a molecular weight of 470.48 g/mol. Its IUPAC name is sodium [4-(2-cyclohexyl-2-phenylethenyl)phenyl] (2-methylphenyl) phosphate.

Molecular Properties

Compound Namesodium [4-(2-cyclohexyl-2-phenylethenyl)phenyl] (2-methylphenyl) phosphate
PubChem CID74087790
Molecular FormulaC27H28NaO4P
Molecular Weight470.48 g/mol
Exact Mass470.16
IUPAC Namesodium [4-(2-cyclohexyl-2-phenylethenyl)phenyl] (2-methylphenyl) phosphate
SMILESCc1ccccc1OP(=O)([O-])Oc1ccc(C=C(c2ccccc2)C2CCCCC2)cc1.[Na+]
InChIInChI=1S/C27H29O4P.Na/c1-21-10-8-9-15-27(21)31-32(28,29)30-25-18-16-22(17-19-25)20-26(23-11-4-2-5-12-23)24-13-6-3-7-14-24;/h2,4-5,8-12,15-20,24H,3,6-7,13-14H2,1H3,(H,28,29);/q;+1/p-1
InChIKeyMPRJPTRBSYYFSH-UHFFFAOYSA-M
XLogP4.05
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
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

(2,3-dimethylphenyl) phenyl phosphate
CID 21201140
1,4-bis[2-cyclohexyl-2-(4-methoxyphenyl)ethenyl]-2,5-dimethylbenzene
CID 54529441
1-(2,2-dicyclohexylethenyl)-4-methylbenzene
CID 175049807
bis(2-methylphenyl) phenyl phosphate
CID 14618640
phenyl (2-phenylphenyl) phosphate
CID 22709121
potassium diphenyl phosphate
CID 23671717
cesium diphenyl phosphate
CID 23664598
4-[4-[4-[2-cyclohexyl-2-(4-methylphenyl)ethenyl]-N-[4-[2-cyclohexyl-2-(4-methylphenyl)ethenyl]phenyl]anilino]naphthalen-1-yl]-N,N-bis[4-[2-cyclohexyl-2-(4-methylphenyl)ethenyl]phenyl]-5-methylnaphthalen-1-amine
CID 74059321
2-cyclohexyl-3-(2-methylphenoxy)propanoic acid
CID 117246033
(E)-3-cyclohexyl-3-(3-methoxyphenyl)prop-2-enoic acid
CID 82090151
(E)-3-cyclopentyl-3-(2-methylphenyl)prop-2-enoic acid
CID 82081825
2-benzylidene-1-cyclohexylbutane-1,3-dione
CID 134963614

Frequently Asked Questions

What is the IUPAC name of sodium [4-(2-cyclohexyl-2-phenylethenyl)phenyl] (2-methylphenyl) phosphate?
The IUPAC name of sodium [4-(2-cyclohexyl-2-phenylethenyl)phenyl] (2-methylphenyl) phosphate (CID 74087790) is sodium [4-(2-cyclohexyl-2-phenylethenyl)phenyl] (2-methylphenyl) phosphate.
What is the SMILES notation for sodium [4-(2-cyclohexyl-2-phenylethenyl)phenyl] (2-methylphenyl) phosphate?
The canonical SMILES for sodium [4-(2-cyclohexyl-2-phenylethenyl)phenyl] (2-methylphenyl) phosphate is Cc1ccccc1OP(=O)([O-])Oc1ccc(C=C(c2ccccc2)C2CCCCC2)cc1.[Na+].
What is the InChIKey of sodium [4-(2-cyclohexyl-2-phenylethenyl)phenyl] (2-methylphenyl) phosphate?
The InChIKey is MPRJPTRBSYYFSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29O4P.Na/c1-21-10-8-9-15-27(21)31-32(28,29)30-25-18-16-22(17-19-25)20-26(23-11-4-2-5-12-23)24-13-6-3-7-14-24;/h2,4-5,8-12,15-20,24H,3,6-7,13-14H2,1H3,(H,28,29);/q;+1/p-1.
What are the key properties of sodium [4-(2-cyclohexyl-2-phenylethenyl)phenyl] (2-methylphenyl) phosphate?
sodium [4-(2-cyclohexyl-2-phenylethenyl)phenyl] (2-methylphenyl) phosphate has a molecular weight of 470.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-(2-cyclohexyl-2-phenylethenyl)phenyl] (2-methylphenyl) phosphate is sourced from PubChem (CID 74087790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).