(S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol

C22H32NO5P — CID 11863150

IUPAC(S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol
SMILESCOc1ccc(OC)c([C@@H](O)[P@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C22H32NO5P/c1-16(2)13-14-28-29(25,19-10-7-17(8-11-19)23(3)4)22(24)20-15-18(26-5)9-12-21(20)27-6/h7-12,15-16,22,24H,13-14H2,1-6H3/t22-,29+/m0/s1
InChIKeyFOQWBHDXJHFCGR-PZGXJGMVSA-N
MW421.47 g/mol
LogP4.43
Rot. Bonds10

About (S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol

(S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol (PubChem CID 11863150) has the molecular formula C22H32NO5P and a molecular weight of 421.47 g/mol. Its IUPAC name is (S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol.

Molecular Properties

Compound Name(S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol
PubChem CID11863150
Molecular FormulaC22H32NO5P
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Name(S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol
SMILESCOc1ccc(OC)c([C@@H](O)[P@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C22H32NO5P/c1-16(2)13-14-28-29(25,19-10-7-17(8-11-19)23(3)4)22(24)20-15-18(26-5)9-12-21(20)27-6/h7-12,15-16,22,24H,13-14H2,1-6H3/t22-,29+/m0/s1
InChIKeyFOQWBHDXJHFCGR-PZGXJGMVSA-N
XLogP4.43
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(S)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-(2-methoxyphenyl)methanol
CID 11863010
(R)-[[4-(dimethylamino)phenyl]-(2-methylpropoxy)phosphoryl]-(2-methoxyphenyl)methanol
CID 11862713
4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
CID 3631354
[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]-phenylmethanol
CID 3372681
(R)-(2,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol
CID 11863029
(S)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-(4-methoxyphenyl)methanol
CID 11863087
(R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol
CID 11862953
4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline
CID 41081085
4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
CID 3586017
[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]-pyridin-2-ylmethanol
CID 663201
(R)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol
CID 11876273
(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methanol
CID 63895776

Frequently Asked Questions

What is the IUPAC name of (S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol?
The IUPAC name of (S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol (CID 11863150) is (S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol.
What is the SMILES notation for (S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol?
The canonical SMILES for (S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol is COc1ccc(OC)c([C@@H](O)[P@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)c1.
What is the InChIKey of (S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol?
The InChIKey is FOQWBHDXJHFCGR-PZGXJGMVSA-N. The full InChI is InChI=1S/C22H32NO5P/c1-16(2)13-14-28-29(25,19-10-7-17(8-11-19)23(3)4)22(24)20-15-18(26-5)9-12-21(20)27-6/h7-12,15-16,22,24H,13-14H2,1-6H3/t22-,29+/m0/s1.
What are the key properties of (S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol?
(S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol has a molecular weight of 421.47 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol is sourced from PubChem (CID 11863150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).