(S)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol

C22H30NO4P — CID 11863031

IUPAC(S)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol
SMILESCOc1ccccc1[C@@H](O)[P@@](=O)(OC1CCCCC1)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H30NO4P/c1-23(2)17-13-15-19(16-14-17)28(25,27-18-9-5-4-6-10-18)22(24)20-11-7-8-12-21(20)26-3/h7-8,11-16,18,22,24H,4-6,9-10H2,1-3H3/t22-,28-/m0/s1
InChIKeyDQRJBSVBSJPXDF-DWACAAAGSA-N
MW403.46 g/mol
LogP4.70
Rot. Bonds7

About (S)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol

(S)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol (PubChem CID 11863031) has the molecular formula C22H30NO4P and a molecular weight of 403.46 g/mol. Its IUPAC name is (S)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol.

Molecular Properties

Compound Name(S)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol
PubChem CID11863031
Molecular FormulaC22H30NO4P
Molecular Weight403.46 g/mol
Exact Mass403.19
IUPAC Name(S)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol
SMILESCOc1ccccc1[C@@H](O)[P@@](=O)(OC1CCCCC1)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H30NO4P/c1-23(2)17-13-15-19(16-14-17)28(25,27-18-9-5-4-6-10-18)22(24)20-11-7-8-12-21(20)26-3/h7-8,11-16,18,22,24H,4-6,9-10H2,1-3H3/t22-,28-/m0/s1
InChIKeyDQRJBSVBSJPXDF-DWACAAAGSA-N
XLogP4.70
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol
CID 3717368
(R)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol
CID 11863033
(R)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-phenylmethanol
CID 11863067
(R)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4,5-trimethoxyphenyl)methanol
CID 11863321
[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(4-propan-2-ylphenyl)methanol
CID 4527882
(R)-[[4-(dimethylamino)phenyl]-(2-methylpropoxy)phosphoryl]-(2-methoxyphenyl)methanol
CID 11862713
(S)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-(2-methoxyphenyl)methanol
CID 11863010
(R)-(2,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol
CID 11863029
(S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol
CID 98342119
(S)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(2-fluorophenyl)methanol
CID 11863273
[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-(2-fluorophenyl)methanol
CID 3786964
(R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol
CID 11862835

Frequently Asked Questions

What is the IUPAC name of (S)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol?
The IUPAC name of (S)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol (CID 11863031) is (S)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol.
What is the SMILES notation for (S)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol?
The canonical SMILES for (S)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol is COc1ccccc1[C@@H](O)[P@@](=O)(OC1CCCCC1)c1ccc(N(C)C)cc1.
What is the InChIKey of (S)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol?
The InChIKey is DQRJBSVBSJPXDF-DWACAAAGSA-N. The full InChI is InChI=1S/C22H30NO4P/c1-23(2)17-13-15-19(16-14-17)28(25,27-18-9-5-4-6-10-18)22(24)20-11-7-8-12-21(20)26-3/h7-8,11-16,18,22,24H,4-6,9-10H2,1-3H3/t22-,28-/m0/s1.
What are the key properties of (S)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol?
(S)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol has a molecular weight of 403.46 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(2-methoxyphenyl)methanol is sourced from PubChem (CID 11863031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).