[(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid

C17H19ClNO5P — CID 14959162

IUPAC[(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(NC(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClNO5P/c1-2-24-25(21,22)16(14-8-10-15(18)11-9-14)19-17(20)23-12-13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyGJWQYLTXISJZFS-UHFFFAOYSA-N
MW383.77 g/mol
LogP4.49
Rot. Bonds7

About [(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid

[(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid (PubChem CID 14959162) has the molecular formula C17H19ClNO5P and a molecular weight of 383.77 g/mol. Its IUPAC name is [(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid.

Molecular Properties

Compound Name[(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid
PubChem CID14959162
Molecular FormulaC17H19ClNO5P
Molecular Weight383.77 g/mol
Exact Mass383.07
IUPAC Name[(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(NC(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClNO5P/c1-2-24-25(21,22)16(14-8-10-15(18)11-9-14)19-17(20)23-12-13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyGJWQYLTXISJZFS-UHFFFAOYSA-N
XLogP4.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.77
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid
CID 102076632
benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648
benzyl N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]carbamate
CID 23420220
benzyl N-[[methoxy(methyl)phosphoryl]-phenylmethyl]carbamate
CID 134104684
benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate
CID 23420217
ethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 11132476
benzyl N-[phenyl-[phenyl(phenylmethoxy)phosphoryl]methyl]carbamate
CID 15183613
benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55929771
benzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate
CID 102450807
benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate
CID 172774229
butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 174817129

Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid?
The IUPAC name of [(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid (CID 14959162) is [(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid.
What is the SMILES notation for [(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid?
The canonical SMILES for [(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid is CCOP(=O)(O)C(NC(=O)OCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid?
The InChIKey is GJWQYLTXISJZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClNO5P/c1-2-24-25(21,22)16(14-8-10-15(18)11-9-14)19-17(20)23-12-13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of [(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid?
[(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid has a molecular weight of 383.77 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid is sourced from PubChem (CID 14959162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).