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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Related Compounds

4-[(4-chloroanilino)-dimethoxyphosphorylmethyl]phenol
CID 46939615
3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline
CID 21210791
4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol
CID 71530842
5-chloro-N-[(4-chlorophenyl)-diethoxyphosphorylmethyl]pyridin-2-amine
CID 12643259
4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
CID 21210794
N-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline
CID 4299844
4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline
CID 41078696
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
N-[(4-chlorophenyl)-diethoxyphosphorylmethyl]cyclohexanamine
CID 50878178
[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
CID 139062430
(R)-(4-chlorophenyl)-diethoxyphosphorylmethanamine
CID 2313111
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738

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).