benzyl 4-[(4-chlorophenoxy)-methoxyphosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate

C26H27ClNO7P — CID 87063289

IUPACbenzyl 4-[(4-chlorophenoxy)-methoxyphosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate
SMILESCOP(=O)(CCC(C(=O)OCc1ccccc1)N(C=O)OCc1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C26H27ClNO7P/c1-32-36(31,35-24-14-12-23(27)13-15-24)17-16-25(26(30)33-18-21-8-4-2-5-9-21)28(20-29)34-19-22-10-6-3-7-11-22/h2-15,20,25H,16-19H2,1H3
InChIKeyUTNLKTKWQKASKF-UHFFFAOYSA-N
MW531.93 g/mol
LogP5.65
Rot. Bonds14

About benzyl 4-[(4-chlorophenoxy)-methoxyphosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate

benzyl 4-[(4-chlorophenoxy)-methoxyphosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate (PubChem CID 87063289) has the molecular formula C26H27ClNO7P and a molecular weight of 531.93 g/mol. Its IUPAC name is benzyl 4-[(4-chlorophenoxy)-methoxyphosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[(4-chlorophenoxy)-methoxyphosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate
PubChem CID87063289
Molecular FormulaC26H27ClNO7P
Molecular Weight531.93 g/mol
Exact Mass531.12
IUPAC Namebenzyl 4-[(4-chlorophenoxy)-methoxyphosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate
SMILESCOP(=O)(CCC(C(=O)OCc1ccccc1)N(C=O)OCc1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C26H27ClNO7P/c1-32-36(31,35-24-14-12-23(27)13-15-24)17-16-25(26(30)33-18-21-8-4-2-5-9-21)28(20-29)34-19-22-10-6-3-7-11-22/h2-15,20,25H,16-19H2,1H3
InChIKeyUTNLKTKWQKASKF-UHFFFAOYSA-N
XLogP5.65
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.93
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid
CID 90804572
2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid
CID 91183304
benzyl 4-[butoxy(phenoxy)phosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate
CID 87063348
(4S)-4-[formyl(phenylmethoxy)amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 97050480
benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 54159732
benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate
CID 139327227
benzyl (2S)-2-[[(2-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(2-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 161093827
benzyl N-(2-diphenoxyphosphorylethyl)carbamate
CID 59131482
benzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate
CID 139340136
(2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid
CID 174326736
benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate
CID 86632040
benzyl 2-amino-4-methoxybutanoate
CID 62479875

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-chlorophenoxy)-methoxyphosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate?
The IUPAC name of benzyl 4-[(4-chlorophenoxy)-methoxyphosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate (CID 87063289) is benzyl 4-[(4-chlorophenoxy)-methoxyphosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate.
What is the SMILES notation for benzyl 4-[(4-chlorophenoxy)-methoxyphosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate?
The canonical SMILES for benzyl 4-[(4-chlorophenoxy)-methoxyphosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate is COP(=O)(CCC(C(=O)OCc1ccccc1)N(C=O)OCc1ccccc1)Oc1ccc(Cl)cc1.
What is the InChIKey of benzyl 4-[(4-chlorophenoxy)-methoxyphosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate?
The InChIKey is UTNLKTKWQKASKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClNO7P/c1-32-36(31,35-24-14-12-23(27)13-15-24)17-16-25(26(30)33-18-21-8-4-2-5-9-21)28(20-29)34-19-22-10-6-3-7-11-22/h2-15,20,25H,16-19H2,1H3.
What are the key properties of benzyl 4-[(4-chlorophenoxy)-methoxyphosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate?
benzyl 4-[(4-chlorophenoxy)-methoxyphosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate has a molecular weight of 531.93 g/mol, XLogP of 5.65, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-chlorophenoxy)-methoxyphosphoryl]-2-[formyl(phenylmethoxy)amino]butanoate is sourced from PubChem (CID 87063289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).