[(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate

C36H38O4P2 — CID 174195901

IUPAC[(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
SMILESCPc1cc(C)c(C2c3cc(PC)c(C)cc3C(C)[C@@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)cc1C
InChIInChI=1S/C36H38O4P2/c1-21-19-30(41-5)22(2)17-27(21)32-29-20-31(42-6)23(3)18-28(29)24(4)33(39-35(37)25-13-9-7-10-14-25)34(32)40-36(38)26-15-11-8-12-16-26/h7-20,24,32-34,41-42H,1-6H3/t24?,32?,33-,34?/m1/s1
InChIKeyHZCPYEZCWRWUSS-JOIZAGFBSA-N
MW596.64 g/mol
LogP7.18
Rot. Bonds7

About [(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate

[(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate (PubChem CID 174195901) has the molecular formula C36H38O4P2 and a molecular weight of 596.64 g/mol. Its IUPAC name is [(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
PubChem CID174195901
Molecular FormulaC36H38O4P2
Molecular Weight596.64 g/mol
Exact Mass596.22
IUPAC Name[(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
SMILESCPc1cc(C)c(C2c3cc(PC)c(C)cc3C(C)[C@@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)cc1C
InChIInChI=1S/C36H38O4P2/c1-21-19-30(41-5)22(2)17-27(21)32-29-20-31(42-6)23(3)18-28(29)24(4)33(39-35(37)25-13-9-7-10-14-25)34(32)40-36(38)26-15-11-8-12-16-26/h7-20,24,32-34,41-42H,1-6H3/t24?,32?,33-,34?/m1/s1
InChIKeyHZCPYEZCWRWUSS-JOIZAGFBSA-N
XLogP7.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 57.18
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

[3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195865
[3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182898
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182827
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,5,8-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182847
[(1R,8S)-16-benzoyloxy-3,10-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170674422
(16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate
CID 174182960
[3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195754
[(1S,4S)-1-methyl-4-(2-methylphenyl)-3-(2,4,6-trimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 2,4,6-trimethylbenzoate
CID 170673921
[6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182964
[(4S)-3-benzoyloxy-5,8-dichloro-4-(3,6-dichloro-2-methylphenyl)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195753
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The IUPAC name of [(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate (CID 174195901) is [(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate.
What is the SMILES notation for [(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The canonical SMILES for [(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate is CPc1cc(C)c(C2c3cc(PC)c(C)cc3C(C)[C@@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)cc1C.
What is the InChIKey of [(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The InChIKey is HZCPYEZCWRWUSS-JOIZAGFBSA-N. The full InChI is InChI=1S/C36H38O4P2/c1-21-19-30(41-5)22(2)17-27(21)32-29-20-31(42-6)23(3)18-28(29)24(4)33(39-35(37)25-13-9-7-10-14-25)34(32)40-36(38)26-15-11-8-12-16-26/h7-20,24,32-34,41-42H,1-6H3/t24?,32?,33-,34?/m1/s1.
What are the key properties of [(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
[(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate has a molecular weight of 596.64 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate is sourced from PubChem (CID 174195901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).