3-[[anilino-(4-ethoxyphenyl)methyl]-hydroxyphosphinothioyl]oxybutan-2-ol

C19H26NO4PS — CID 3989092

IUPAC3-[[anilino-(4-ethoxyphenyl)methyl]-hydroxyphosphinothioyl]oxybutan-2-ol
SMILESCCOc1ccc(C(Nc2ccccc2)P(O)(=S)OC(C)C(C)O)cc1
InChIInChI=1S/C19H26NO4PS/c1-4-23-18-12-10-16(11-13-18)19(20-17-8-6-5-7-9-17)25(22,26)24-15(3)14(2)21/h5-15,19-21H,4H2,1-3H3,(H,22,26)
InChIKeyKGDFURLPVXWMDG-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.28
Rot. Bonds9

About 3-[[anilino-(4-ethoxyphenyl)methyl]-hydroxyphosphinothioyl]oxybutan-2-ol

3-[[anilino-(4-ethoxyphenyl)methyl]-hydroxyphosphinothioyl]oxybutan-2-ol (PubChem CID 3989092) has the molecular formula C19H26NO4PS and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[[anilino-(4-ethoxyphenyl)methyl]-hydroxyphosphinothioyl]oxybutan-2-ol.

Molecular Properties

Compound Name3-[[anilino-(4-ethoxyphenyl)methyl]-hydroxyphosphinothioyl]oxybutan-2-ol
PubChem CID3989092
Molecular FormulaC19H26NO4PS
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC Name3-[[anilino-(4-ethoxyphenyl)methyl]-hydroxyphosphinothioyl]oxybutan-2-ol
SMILESCCOc1ccc(C(Nc2ccccc2)P(O)(=S)OC(C)C(C)O)cc1
InChIInChI=1S/C19H26NO4PS/c1-4-23-18-12-10-16(11-13-18)19(20-17-8-6-5-7-9-17)25(22,26)24-15(3)14(2)21/h5-15,19-21H,4H2,1-3H3,(H,22,26)
InChIKeyKGDFURLPVXWMDG-UHFFFAOYSA-N
XLogP4.28
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[anilino-(4-ethoxyphenyl)methyl]-(3-hydroxybutan-2-yloxy)phosphinic acid
CID 22310127
N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline
CID 630631
3-anilino-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 132592185
3-(4-ethoxyphenyl)-3-(3-methylanilino)-1-phenylpropan-1-one
CID 132592101
3-(4-ethoxyphenyl)-3-(4-methylanilino)-1-phenylpropan-1-one
CID 132592048
(4-ethoxyphenyl)-(methylamino)methanol
CID 116954646
amino-(4-ethoxyphenyl)methanol
CID 116939610
N-[1-(4-ethoxyphenyl)ethyl]-4-ethylaniline
CID 43093553
N-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline
CID 7059873
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-phenylacetamide
CID 880798
1-ethoxy-4-(2-methyl-1-phenylpropyl)benzene
CID 58493580
2-(4-ethoxyphenyl)-3-hydroxybutanamide
CID 152610342

Frequently Asked Questions

What is the IUPAC name of 3-[[anilino-(4-ethoxyphenyl)methyl]-hydroxyphosphinothioyl]oxybutan-2-ol?
The IUPAC name of 3-[[anilino-(4-ethoxyphenyl)methyl]-hydroxyphosphinothioyl]oxybutan-2-ol (CID 3989092) is 3-[[anilino-(4-ethoxyphenyl)methyl]-hydroxyphosphinothioyl]oxybutan-2-ol.
What is the SMILES notation for 3-[[anilino-(4-ethoxyphenyl)methyl]-hydroxyphosphinothioyl]oxybutan-2-ol?
The canonical SMILES for 3-[[anilino-(4-ethoxyphenyl)methyl]-hydroxyphosphinothioyl]oxybutan-2-ol is CCOc1ccc(C(Nc2ccccc2)P(O)(=S)OC(C)C(C)O)cc1.
What is the InChIKey of 3-[[anilino-(4-ethoxyphenyl)methyl]-hydroxyphosphinothioyl]oxybutan-2-ol?
The InChIKey is KGDFURLPVXWMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26NO4PS/c1-4-23-18-12-10-16(11-13-18)19(20-17-8-6-5-7-9-17)25(22,26)24-15(3)14(2)21/h5-15,19-21H,4H2,1-3H3,(H,22,26).
What are the key properties of 3-[[anilino-(4-ethoxyphenyl)methyl]-hydroxyphosphinothioyl]oxybutan-2-ol?
3-[[anilino-(4-ethoxyphenyl)methyl]-hydroxyphosphinothioyl]oxybutan-2-ol has a molecular weight of 395.46 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[anilino-(4-ethoxyphenyl)methyl]-hydroxyphosphinothioyl]oxybutan-2-ol is sourced from PubChem (CID 3989092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).