(R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol

C21H30NO6P — CID 11862835

IUPAC(R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol
SMILESCOc1cc([C@H](O)[P@](=O)(OC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C21H30NO6P/c1-14(2)28-29(24,17-10-8-16(9-11-17)22(3)4)21(23)15-12-18(25-5)20(27-7)19(13-15)26-6/h8-14,21,23H,1-7H3/t21-,29-/m1/s1
InChIKeyJKRWCSILKVVMTP-ONOMSOESSA-N
MW423.45 g/mol
LogP3.80
Rot. Bonds9

About (R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol

(R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol (PubChem CID 11862835) has the molecular formula C21H30NO6P and a molecular weight of 423.45 g/mol. Its IUPAC name is (R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol.

Molecular Properties

Compound Name(R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol
PubChem CID11862835
Molecular FormulaC21H30NO6P
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name(R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol
SMILESCOc1cc([C@H](O)[P@](=O)(OC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C21H30NO6P/c1-14(2)28-29(24,17-10-8-16(9-11-17)22(3)4)21(23)15-12-18(25-5)20(27-7)19(13-15)26-6/h8-14,21,23H,1-7H3/t21-,29-/m1/s1
InChIKeyJKRWCSILKVVMTP-ONOMSOESSA-N
XLogP3.80
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.80
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

(R)-[[4-(dimethylamino)phenyl]-ethoxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol
CID 11863070
(R)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol
CID 11876273
(R)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4,5-trimethoxyphenyl)methanol
CID 11863321
(S)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(4-propan-2-ylphenyl)methanol
CID 11906970
(R)-(2,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol
CID 11863029
(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol
CID 3470225
(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol
CID 11862807
(S)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(2-fluorophenyl)methanol
CID 11863273
(R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol
CID 11862953
(R)-(4-chlorophenyl)-[[4-(dimethylamino)phenyl]-methoxyphosphoryl]methanol
CID 11860770
(R)-[[4-(dimethylamino)phenyl]-(2-methylpropoxy)phosphoryl]-(2-methoxyphenyl)methanol
CID 11862713
(3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol
CID 3392793

Frequently Asked Questions

What is the IUPAC name of (R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol?
The IUPAC name of (R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol (CID 11862835) is (R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol.
What is the SMILES notation for (R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol?
The canonical SMILES for (R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol is COc1cc([C@H](O)[P@](=O)(OC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of (R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol?
The InChIKey is JKRWCSILKVVMTP-ONOMSOESSA-N. The full InChI is InChI=1S/C21H30NO6P/c1-14(2)28-29(24,17-10-8-16(9-11-17)22(3)4)21(23)15-12-18(25-5)20(27-7)19(13-15)26-6/h8-14,21,23H,1-7H3/t21-,29-/m1/s1.
What are the key properties of (R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol?
(R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol has a molecular weight of 423.45 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol is sourced from PubChem (CID 11862835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).