tert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate

C23H26Cl2N2O8 — CID 157292901

IUPACtert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate
SMILESCC(=O)c1ccc(Cl)c(ONC(=O)OC(C)(C)C)c1.COC(=O)NOc1cc(C(C)=O)ccc1Cl
InChIInChI=1S/C13H16ClNO4.C10H10ClNO4/c1-8(16)9-5-6-10(14)11(7-9)19-15-12(17)18-13(2,3)4;1-6(13)7-3-4-8(11)9(5-7)16-12-10(14)15-2/h5-7H,1-4H3,(H,15,17);3-5H,1-2H3,(H,12,14)
InChIKeyBAZWRYKBCWEFIH-UHFFFAOYSA-N
MW529.37 g/mol
LogP5.55
Rot. Bonds6

About tert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate

tert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate (PubChem CID 157292901) has the molecular formula C23H26Cl2N2O8 and a molecular weight of 529.37 g/mol. Its IUPAC name is tert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate
PubChem CID157292901
Molecular FormulaC23H26Cl2N2O8
Molecular Weight529.37 g/mol
Exact Mass528.11
IUPAC Nametert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate
SMILESCC(=O)c1ccc(Cl)c(ONC(=O)OC(C)(C)C)c1.COC(=O)NOc1cc(C(C)=O)ccc1Cl
InChIInChI=1S/C13H16ClNO4.C10H10ClNO4/c1-8(16)9-5-6-10(14)11(7-9)19-15-12(17)18-13(2,3)4;1-6(13)7-3-4-8(11)9(5-7)16-12-10(14)15-2/h5-7H,1-4H3,(H,15,17);3-5H,1-2H3,(H,12,14)
InChIKeyBAZWRYKBCWEFIH-UHFFFAOYSA-N
XLogP5.55
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.37
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 59637041
methyl N-(2,5-dichlorophenoxy)carbamate
CID 14391361
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
methyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
CID 172955065
methyl N-[2-chloro-5-[N-[(2-methoxyphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
CID 76755408
methyl N-[2-chloro-5-[C-methyl-N-[(2-methylphenyl)methoxy]carbonimidoyl]phenoxy]carbamate
CID 76755402
(5-acetyl-2-chlorophenoxy)boronic acid
CID 142734077
1-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 117052432
tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate
CID 163546426
methyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate
CID 90848648
(5-acetyl-2-chlorophenyl)methyl N-tert-butylcarbamate
CID 175282842
1-[4-chloro-3-(2-methoxyethylamino)phenyl]ethanone
CID 82535653

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate?
The IUPAC name of tert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate (CID 157292901) is tert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate.
What is the SMILES notation for tert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate?
The canonical SMILES for tert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate is CC(=O)c1ccc(Cl)c(ONC(=O)OC(C)(C)C)c1.COC(=O)NOc1cc(C(C)=O)ccc1Cl.
What is the InChIKey of tert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate?
The InChIKey is BAZWRYKBCWEFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4.C10H10ClNO4/c1-8(16)9-5-6-10(14)11(7-9)19-15-12(17)18-13(2,3)4;1-6(13)7-3-4-8(11)9(5-7)16-12-10(14)15-2/h5-7H,1-4H3,(H,15,17);3-5H,1-2H3,(H,12,14).
What are the key properties of tert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate?
tert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate has a molecular weight of 529.37 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate is sourced from PubChem (CID 157292901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).