1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene

C23H31O4P — CID 46702320

IUPAC1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene
SMILESCOc1ccc(O[P@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C23H31O4P/c1-17(2)22-15-10-18(3)16-23(22)27-28(24,21-8-6-5-7-9-21)26-20-13-11-19(25-4)12-14-20/h5-9,11-14,17-18,22-23H,10,15-16H2,1-4H3/t18-,22+,23-,28+/m1/s1
InChIKeyZNRVYKIWDUNGRA-CBBANLGTSA-N
MW402.47 g/mol
LogP6.07
Rot. Bonds7

About 1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene

1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene (PubChem CID 46702320) has the molecular formula C23H31O4P and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene.

Molecular Properties

Compound Name1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene
PubChem CID46702320
Molecular FormulaC23H31O4P
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene
SMILESCOc1ccc(O[P@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C23H31O4P/c1-17(2)22-15-10-18(3)16-23(22)27-28(24,21-8-6-5-7-9-21)26-20-13-11-19(25-4)12-14-20/h5-9,11-14,17-18,22-23H,10,15-16H2,1-4H3/t18-,22+,23-,28+/m1/s1
InChIKeyZNRVYKIWDUNGRA-CBBANLGTSA-N
XLogP6.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 56.07
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

1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene
CID 102226548
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene
CID 46702319
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxynaphthalene
CID 127258138
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025
(1R)-N-[(S)-(4-methoxyphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methyl]-1-phenylethanamine
CID 132583531
4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol
CID 131848391
N-[(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]propan-2-amine
CID 3577659
[cyclopentyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11617205
[ethenyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11702254
N-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11907532
N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-(4-methoxyphenyl)methanamine
CID 3343548

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene?
The IUPAC name of 1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene (CID 46702320) is 1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene.
What is the SMILES notation for 1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene?
The canonical SMILES for 1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene is COc1ccc(O[P@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2)cc1.
What is the InChIKey of 1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene?
The InChIKey is ZNRVYKIWDUNGRA-CBBANLGTSA-N. The full InChI is InChI=1S/C23H31O4P/c1-17(2)22-15-10-18(3)16-23(22)27-28(24,21-8-6-5-7-9-21)26-20-13-11-19(25-4)12-14-20/h5-9,11-14,17-18,22-23H,10,15-16H2,1-4H3/t18-,22+,23-,28+/m1/s1.
What are the key properties of 1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene?
1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene has a molecular weight of 402.47 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene is sourced from PubChem (CID 46702320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).