4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide

C20H28ClN2O5P — CID 139086862

IUPAC4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide
SMILESCCOP(=O)(OCC)[C@@H](Nc1ccc(Cl)cc1)c1ccc(O)cc1.CN(C)C=O
InChIInChI=1S/C17H21ClNO4P.C3H7NO/c1-3-22-24(21,23-4-2)17(13-5-11-16(20)12-6-13)19-15-9-7-14(18)8-10-15;1-4(2)3-5/h5-12,17,19-20H,3-4H2,1-2H3;3H,1-2H3/t17-;/m1./s1
InChIKeyWJHWYJFNLZMOIR-UNTBIKODSA-N
MW442.88 g/mol
LogP5.13
Rot. Bonds9

About 4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide

4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide (PubChem CID 139086862) has the molecular formula C20H28ClN2O5P and a molecular weight of 442.88 g/mol. Its IUPAC name is 4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide.

Molecular Properties

Compound Name4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide
PubChem CID139086862
Molecular FormulaC20H28ClN2O5P
Molecular Weight442.88 g/mol
Exact Mass442.14
IUPAC Name4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide
SMILESCCOP(=O)(OCC)[C@@H](Nc1ccc(Cl)cc1)c1ccc(O)cc1.CN(C)C=O
InChIInChI=1S/C17H21ClNO4P.C3H7NO/c1-3-22-24(21,23-4-2)17(13-5-11-16(20)12-6-13)19-15-9-7-14(18)8-10-15;1-4(2)3-5/h5-12,17,19-20H,3-4H2,1-2H3;3H,1-2H3/t17-;/m1./s1
InChIKeyWJHWYJFNLZMOIR-UNTBIKODSA-N
XLogP5.13
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.88
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide?
The IUPAC name of 4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide (CID 139086862) is 4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide.
What is the SMILES notation for 4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide?
The canonical SMILES for 4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide is CCOP(=O)(OCC)[C@@H](Nc1ccc(Cl)cc1)c1ccc(O)cc1.CN(C)C=O.
What is the InChIKey of 4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide?
The InChIKey is WJHWYJFNLZMOIR-UNTBIKODSA-N. The full InChI is InChI=1S/C17H21ClNO4P.C3H7NO/c1-3-22-24(21,23-4-2)17(13-5-11-16(20)12-6-13)19-15-9-7-14(18)8-10-15;1-4(2)3-5/h5-12,17,19-20H,3-4H2,1-2H3;3H,1-2H3/t17-;/m1./s1.
What are the key properties of 4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide?
4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide has a molecular weight of 442.88 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide is sourced from PubChem (CID 139086862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).