2-(2-dicyclohexylphosphorylphenyl)-1-methoxy-3-methylbenzene

C26H35O2P — CID 158416799

IUPAC2-(2-dicyclohexylphosphorylphenyl)-1-methoxy-3-methylbenzene
SMILESCOc1cccc(C)c1-c1ccccc1P(=O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H35O2P/c1-20-12-11-18-24(28-2)26(20)23-17-9-10-19-25(23)29(27,21-13-5-3-6-14-21)22-15-7-4-8-16-22/h9-12,17-19,21-22H,3-8,13-16H2,1-2H3
InChIKeyKYBJKKSVHHACQU-UHFFFAOYSA-N
MW410.54 g/mol
LogP7.32
Rot. Bonds5

About 2-(2-dicyclohexylphosphorylphenyl)-1-methoxy-3-methylbenzene

2-(2-dicyclohexylphosphorylphenyl)-1-methoxy-3-methylbenzene (PubChem CID 158416799) has the molecular formula C26H35O2P and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-(2-dicyclohexylphosphorylphenyl)-1-methoxy-3-methylbenzene.

Molecular Properties

Compound Name2-(2-dicyclohexylphosphorylphenyl)-1-methoxy-3-methylbenzene
PubChem CID158416799
Molecular FormulaC26H35O2P
Molecular Weight410.54 g/mol
Exact Mass410.24
IUPAC Name2-(2-dicyclohexylphosphorylphenyl)-1-methoxy-3-methylbenzene
SMILESCOc1cccc(C)c1-c1ccccc1P(=O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H35O2P/c1-20-12-11-18-24(28-2)26(20)23-17-9-10-19-25(23)29(27,21-13-5-3-6-14-21)22-15-7-4-8-16-22/h9-12,17-19,21-22H,3-8,13-16H2,1-2H3
InChIKeyKYBJKKSVHHACQU-UHFFFAOYSA-N
XLogP7.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-dicyclohexylphosphorylphenyl)-1-methoxy-3-methylbenzene?
The IUPAC name of 2-(2-dicyclohexylphosphorylphenyl)-1-methoxy-3-methylbenzene (CID 158416799) is 2-(2-dicyclohexylphosphorylphenyl)-1-methoxy-3-methylbenzene.
What is the SMILES notation for 2-(2-dicyclohexylphosphorylphenyl)-1-methoxy-3-methylbenzene?
The canonical SMILES for 2-(2-dicyclohexylphosphorylphenyl)-1-methoxy-3-methylbenzene is COc1cccc(C)c1-c1ccccc1P(=O)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-(2-dicyclohexylphosphorylphenyl)-1-methoxy-3-methylbenzene?
The InChIKey is KYBJKKSVHHACQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35O2P/c1-20-12-11-18-24(28-2)26(20)23-17-9-10-19-25(23)29(27,21-13-5-3-6-14-21)22-15-7-4-8-16-22/h9-12,17-19,21-22H,3-8,13-16H2,1-2H3.
What are the key properties of 2-(2-dicyclohexylphosphorylphenyl)-1-methoxy-3-methylbenzene?
2-(2-dicyclohexylphosphorylphenyl)-1-methoxy-3-methylbenzene has a molecular weight of 410.54 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dicyclohexylphosphorylphenyl)-1-methoxy-3-methylbenzene is sourced from PubChem (CID 158416799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).