benzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate

C22H24ClFNO4P — CID 66770344

IUPACbenzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate
SMILESC=CC1CC1(NC(=O)OCc1ccccc1)P(=O)(Cc1c(F)cccc1Cl)OCC
InChIInChI=1S/C22H24ClFNO4P/c1-3-17-13-22(17,25-21(26)28-14-16-9-6-5-7-10-16)30(27,29-4-2)15-18-19(23)11-8-12-20(18)24/h3,5-12,17H,1,4,13-15H2,2H3,(H,25,26)
InChIKeyOPXSRMNUKMJWLN-UHFFFAOYSA-N
MW451.86 g/mol
LogP6.12
Rot. Bonds9

About benzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate

benzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate (PubChem CID 66770344) has the molecular formula C22H24ClFNO4P and a molecular weight of 451.86 g/mol. Its IUPAC name is benzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate
PubChem CID66770344
Molecular FormulaC22H24ClFNO4P
Molecular Weight451.86 g/mol
Exact Mass451.11
IUPAC Namebenzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate
SMILESC=CC1CC1(NC(=O)OCc1ccccc1)P(=O)(Cc1c(F)cccc1Cl)OCC
InChIInChI=1S/C22H24ClFNO4P/c1-3-17-13-22(17,25-21(26)28-14-16-9-6-5-7-10-16)30(27,29-4-2)15-18-19(23)11-8-12-20(18)24/h3,5-12,17H,1,4,13-15H2,2H3,(H,25,26)
InChIKeyOPXSRMNUKMJWLN-UHFFFAOYSA-N
XLogP6.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.86
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid
CID 158212071
butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid
CID 141136857
benzyl N-[2-ethenyl-1-[[ethoxy(methyl)phosphoryl]carbonylamino]cyclopropyl]carbamate
CID 87142650
[4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium
CID 66770266
2-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]ethyl-ethoxy-oxophosphanium
CID 67206620
benzyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]acetate
CID 7980436
ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
CID 10363157
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate
CID 10426575
benzyl 2-diethoxyphosphoryloxypent-4-enoate
CID 102108572
5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid
CID 79950971

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate?
The IUPAC name of benzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate (CID 66770344) is benzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate.
What is the SMILES notation for benzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate?
The canonical SMILES for benzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate is C=CC1CC1(NC(=O)OCc1ccccc1)P(=O)(Cc1c(F)cccc1Cl)OCC.
What is the InChIKey of benzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate?
The InChIKey is OPXSRMNUKMJWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFNO4P/c1-3-17-13-22(17,25-21(26)28-14-16-9-6-5-7-10-16)30(27,29-4-2)15-18-19(23)11-8-12-20(18)24/h3,5-12,17H,1,4,13-15H2,2H3,(H,25,26).
What are the key properties of benzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate?
benzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate has a molecular weight of 451.86 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate is sourced from PubChem (CID 66770344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).