1-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-methylbenzene

C21H29O4P — CID 102231341

IUPAC1-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-methylbenzene
SMILESCOc1ccc(C(c2ccccc2C)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C21H29O4P/c1-15(2)24-26(22,25-16(3)4)21(20-10-8-7-9-17(20)5)18-11-13-19(23-6)14-12-18/h7-16,21H,1-6H3
InChIKeyMFGNSFVBKVTQJB-UHFFFAOYSA-N
MW376.43 g/mol
LogP6.14
Rot. Bonds8

About 1-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-methylbenzene

1-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-methylbenzene (PubChem CID 102231341) has the molecular formula C21H29O4P and a molecular weight of 376.43 g/mol. Its IUPAC name is 1-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-methylbenzene
PubChem CID102231341
Molecular FormulaC21H29O4P
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Name1-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-methylbenzene
SMILESCOc1ccc(C(c2ccccc2C)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C21H29O4P/c1-15(2)24-26(22,25-16(3)4)21(20-10-8-7-9-17(20)5)18-11-13-19(23-6)14-12-18/h7-16,21H,1-6H3
InChIKeyMFGNSFVBKVTQJB-UHFFFAOYSA-N
XLogP6.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.43
LogP ≤ 56.14
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

(1R,2S)-1-di(propan-2-yloxy)phosphoryl-2-(4-methoxyphenyl)ethane-1,2-diol
CID 101193123
(4-methoxyphenyl)-(2-methylphenyl)methanamine
CID 24688459
(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride
CID 53467449
1-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 71606452
N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide
CID 101452186
1-[(1R)-1-diphenylphosphoryloxyethyl]-4-methoxybenzene
CID 102079246
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-methylbenzenesulfonamide
CID 81368862
N-[(1R,2S)-2-bromo-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)ethyl]acetamide
CID 11154810
1-[di(propan-2-yloxy)phosphoryl-fluoromethyl]-3-methoxybenzene
CID 11088020
1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene
CID 55198176
1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene
CID 11729961
2-(4-methoxyphenoxy)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 38020716

Frequently Asked Questions

What is the IUPAC name of 1-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-methylbenzene?
The IUPAC name of 1-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-methylbenzene (CID 102231341) is 1-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-methylbenzene.
What is the SMILES notation for 1-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-methylbenzene?
The canonical SMILES for 1-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-methylbenzene is COc1ccc(C(c2ccccc2C)P(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of 1-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-methylbenzene?
The InChIKey is MFGNSFVBKVTQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O4P/c1-15(2)24-26(22,25-16(3)4)21(20-10-8-7-9-17(20)5)18-11-13-19(23-6)14-12-18/h7-16,21H,1-6H3.
What are the key properties of 1-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-methylbenzene?
1-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-methylbenzene has a molecular weight of 376.43 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-methylbenzene is sourced from PubChem (CID 102231341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).