1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene

C38H56O6P2 — CID 101180601

IUPAC1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene
SMILESCCOP(=O)(C#CP(=O)(OCC)c1ccc(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1)c1ccc(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C38H56O6P2/c1-9-41-45(39,33-17-13-31(14-18-33)43-37-25-29(7)11-21-35(37)27(3)4)23-24-46(40,42-10-2)34-19-15-32(16-20-34)44-38-26-30(8)12-22-36(38)28(5)6/h13-20,27-30,35-38H,9-12,21-22,25-26H2,1-8H3/t29-,30-,35+,36+,37-,38-,45?,46?/m1/s1
InChIKeyQQVTUFRFKCKCMP-CABDCMTHSA-N
MW670.81 g/mol
LogP9.86
Rot. Bonds12

About 1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene

1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene (PubChem CID 101180601) has the molecular formula C38H56O6P2 and a molecular weight of 670.81 g/mol. Its IUPAC name is 1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene.

Molecular Properties

Compound Name1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene
PubChem CID101180601
Molecular FormulaC38H56O6P2
Molecular Weight670.81 g/mol
Exact Mass670.36
IUPAC Name1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene
SMILESCCOP(=O)(C#CP(=O)(OCC)c1ccc(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1)c1ccc(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C38H56O6P2/c1-9-41-45(39,33-17-13-31(14-18-33)43-37-25-29(7)11-21-35(37)27(3)4)23-24-46(40,42-10-2)34-19-15-32(16-20-34)44-38-26-30(8)12-22-36(38)28(5)6/h13-20,27-30,35-38H,9-12,21-22,25-26H2,1-8H3/t29-,30-,35+,36+,37-,38-,45?,46?/m1/s1
InChIKeyQQVTUFRFKCKCMP-CABDCMTHSA-N
XLogP9.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene with MolForge

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Related Compounds

1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene
CID 102072005
1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene
CID 178071017
[2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11604696
4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline
CID 11864676
4-ethoxy-N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline
CID 11914102
2-hydroxy-2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxyphenyl]acetic acid
CID 166450076
2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
CID 59203893
2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate
CID 174245778
[[(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
1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene
CID 102226548
2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile
CID 162418325

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene?
The IUPAC name of 1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene (CID 101180601) is 1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene.
What is the SMILES notation for 1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene?
The canonical SMILES for 1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene is CCOP(=O)(C#CP(=O)(OCC)c1ccc(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1)c1ccc(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1.
What is the InChIKey of 1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene?
The InChIKey is QQVTUFRFKCKCMP-CABDCMTHSA-N. The full InChI is InChI=1S/C38H56O6P2/c1-9-41-45(39,33-17-13-31(14-18-33)43-37-25-29(7)11-21-35(37)27(3)4)23-24-46(40,42-10-2)34-19-15-32(16-20-34)44-38-26-30(8)12-22-36(38)28(5)6/h13-20,27-30,35-38H,9-12,21-22,25-26H2,1-8H3/t29-,30-,35+,36+,37-,38-,45?,46?/m1/s1.
What are the key properties of 1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene?
1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene has a molecular weight of 670.81 g/mol, XLogP of 9.86, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene is sourced from PubChem (CID 101180601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).