[1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate

C42H48O4P2 — CID 22090398

IUPAC[1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate
SMILESO=C(OC(c1ccccc1)C(OC(=O)c1ccc(C2CCC(CP)CC2)cc1)c1ccccc1)c1ccc(C2CCC(CP)CC2)cc1
InChIInChI=1S/C42H48O4P2/c43-41(37-23-19-33(20-24-37)31-15-11-29(27-47)12-16-31)45-39(35-7-3-1-4-8-35)40(36-9-5-2-6-10-36)46-42(44)38-25-21-34(22-26-38)32-17-13-30(28-48)14-18-32/h1-10,19-26,29-32,39-40H,11-18,27-28,47-48H2
InChIKeySZFJXKAQZCRSHB-UHFFFAOYSA-N
MW678.79 g/mol
LogP10.48
Rot. Bonds11

About [1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate

[1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate (PubChem CID 22090398) has the molecular formula C42H48O4P2 and a molecular weight of 678.79 g/mol. Its IUPAC name is [1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name[1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate
PubChem CID22090398
Molecular FormulaC42H48O4P2
Molecular Weight678.79 g/mol
Exact Mass678.30
IUPAC Name[1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate
SMILESO=C(OC(c1ccccc1)C(OC(=O)c1ccc(C2CCC(CP)CC2)cc1)c1ccccc1)c1ccc(C2CCC(CP)CC2)cc1
InChIInChI=1S/C42H48O4P2/c43-41(37-23-19-33(20-24-37)31-15-11-29(27-47)12-16-31)45-39(35-7-3-1-4-8-35)40(36-9-5-2-6-10-36)46-42(44)38-25-21-34(22-26-38)32-17-13-30(28-48)14-18-32/h1-10,19-26,29-32,39-40H,11-18,27-28,47-48H2
InChIKeySZFJXKAQZCRSHB-UHFFFAOYSA-N
XLogP10.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate
CID 91292509
[(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate
CID 157493250
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
CID 19825323
[(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate
CID 54548965
(4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698956
(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052884
[2-phenyl-2-[4-(4-prop-2-enoyloxycyclohexyl)benzoyl]oxyethyl] 4-(4-prop-2-enoyloxycyclohexyl)benzoate
CID 21036021
(4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58699437
1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate
CID 67808515
2-[(4-phenylcyclohexyl)methyl]propanedioic acid
CID 18768944
[2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 129226925
[4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58699211

Frequently Asked Questions

What is the IUPAC name of [1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate?
The IUPAC name of [1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate (CID 22090398) is [1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate.
What is the SMILES notation for [1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate?
The canonical SMILES for [1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate is O=C(OC(c1ccccc1)C(OC(=O)c1ccc(C2CCC(CP)CC2)cc1)c1ccccc1)c1ccc(C2CCC(CP)CC2)cc1.
What is the InChIKey of [1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate?
The InChIKey is SZFJXKAQZCRSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48O4P2/c43-41(37-23-19-33(20-24-37)31-15-11-29(27-47)12-16-31)45-39(35-7-3-1-4-8-35)40(36-9-5-2-6-10-36)46-42(44)38-25-21-34(22-26-38)32-17-13-30(28-48)14-18-32/h1-10,19-26,29-32,39-40H,11-18,27-28,47-48H2.
What are the key properties of [1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate?
[1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate has a molecular weight of 678.79 g/mol, XLogP of 10.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate is sourced from PubChem (CID 22090398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).