methyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate

C22H30NO6P — CID 21210999

IUPACmethyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(c2ccccc2OC)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C22H30NO6P/c1-15(2)28-30(25,29-16(3)4)21(19-9-7-8-10-20(19)26-5)23-18-13-11-17(12-14-18)22(24)27-6/h7-16,21,23H,1-6H3
InChIKeyLPRLNOPAMRXWPN-UHFFFAOYSA-N
MW435.46 g/mol
LogP5.64
Rot. Bonds10

About methyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate

methyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate (PubChem CID 21210999) has the molecular formula C22H30NO6P and a molecular weight of 435.46 g/mol. Its IUPAC name is methyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate
PubChem CID21210999
Molecular FormulaC22H30NO6P
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Namemethyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(c2ccccc2OC)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C22H30NO6P/c1-15(2)28-30(25,29-16(3)4)21(19-9-7-8-10-20(19)26-5)23-18-13-11-17(12-14-18)22(24)27-6/h7-16,21,23H,1-6H3
InChIKeyLPRLNOPAMRXWPN-UHFFFAOYSA-N
XLogP5.64
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.46
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate
CID 21210966
2-[anilino-di(propan-2-yloxy)phosphorylmethyl]phenol
CID 2833853
ethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate
CID 21210661
methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate
CID 21211032
N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline
CID 21210947
methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate
CID 90976006
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
methyl 4-[[(2S)-2-(2-methoxyphenoxy)propanoyl]amino]benzoate
CID 886076
N-[di(propan-2-yloxy)phosphoryl-(4-propan-2-ylphenyl)methyl]aniline
CID 18859987
methyl 4-[hydroxy-[2-[(2-methoxybenzoyl)amino]phenyl]methyl]benzoate
CID 71596281
methyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate
CID 55593954
N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide
CID 101452186

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate?
The IUPAC name of methyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate (CID 21210999) is methyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate?
The canonical SMILES for methyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate is COC(=O)c1ccc(NC(c2ccccc2OC)P(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of methyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate?
The InChIKey is LPRLNOPAMRXWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30NO6P/c1-15(2)28-30(25,29-16(3)4)21(19-9-7-8-10-20(19)26-5)23-18-13-11-17(12-14-18)22(24)27-6/h7-16,21,23H,1-6H3.
What are the key properties of methyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate?
methyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate has a molecular weight of 435.46 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate is sourced from PubChem (CID 21210999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).