(R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol

C21H30NO5P — CID 11862953

IUPAC(R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol
SMILESCCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H30NO5P/c1-6-7-14-27-28(24,18-11-9-17(10-12-18)22(2)3)21(23)16-8-13-19(25-4)20(15-16)26-5/h8-13,15,21,23H,6-7,14H2,1-5H3/t21-,28-/m1/s1
InChIKeyVQCYFCVGTCBMOH-LYZGTLIUSA-N
MW407.45 g/mol
LogP4.18
Rot. Bonds10

About (R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol

(R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol (PubChem CID 11862953) has the molecular formula C21H30NO5P and a molecular weight of 407.45 g/mol. Its IUPAC name is (R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol.

Molecular Properties

Compound Name(R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol
PubChem CID11862953
Molecular FormulaC21H30NO5P
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name(R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol
SMILESCCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H30NO5P/c1-6-7-14-27-28(24,18-11-9-17(10-12-18)22(2)3)21(23)16-8-13-19(25-4)20(15-16)26-5/h8-13,15,21,23H,6-7,14H2,1-5H3/t21-,28-/m1/s1
InChIKeyVQCYFCVGTCBMOH-LYZGTLIUSA-N
XLogP4.18
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(R)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol
CID 11876273
(R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(4-chlorophenyl)methanol
CID 11862972
(S)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-(4-methoxyphenyl)methanol
CID 11863087
(R)-[[4-(dimethylamino)phenyl]-ethoxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol
CID 11863070
[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-pyridin-3-ylmethanol
CID 3373675
(S)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-(2-methoxyphenyl)methanol
CID 11863010
(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol
CID 11863218
(R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol
CID 11863221
(R)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-phenylmethanol
CID 11863122
[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(2,6-dichlorophenyl)methanol
CID 3287496
(S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol
CID 11863150
(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)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol?
The IUPAC name of (R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol (CID 11862953) is (R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol.
What is the SMILES notation for (R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol?
The canonical SMILES for (R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol is CCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol?
The InChIKey is VQCYFCVGTCBMOH-LYZGTLIUSA-N. The full InChI is InChI=1S/C21H30NO5P/c1-6-7-14-27-28(24,18-11-9-17(10-12-18)22(2)3)21(23)16-8-13-19(25-4)20(15-16)26-5/h8-13,15,21,23H,6-7,14H2,1-5H3/t21-,28-/m1/s1.
What are the key properties of (R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol?
(R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol has a molecular weight of 407.45 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol is sourced from PubChem (CID 11862953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).