[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate

C14H15Cl2NO3 — CID 24686379

IUPAC[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
SMILESCC(OC(=O)C1CCC1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c1-8(20-14(19)9-3-2-4-9)13(18)17-12-6-10(15)5-11(16)7-12/h5-9H,2-4H2,1H3,(H,17,18)
InChIKeyQJWYTAZKFWDBPI-UHFFFAOYSA-N
MW316.18 g/mol
LogP3.66
Rot. Bonds4

About [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate

[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate (PubChem CID 24686379) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
PubChem CID24686379
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
SMILESCC(OC(=O)C1CCC1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c1-8(20-14(19)9-3-2-4-9)13(18)17-12-6-10(15)5-11(16)7-12/h5-9H,2-4H2,1H3,(H,17,18)
InChIKeyQJWYTAZKFWDBPI-UHFFFAOYSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate?
The IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate (CID 24686379) is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate.
What is the SMILES notation for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate?
The canonical SMILES for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate is CC(OC(=O)C1CCC1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate?
The InChIKey is QJWYTAZKFWDBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-8(20-14(19)9-3-2-4-9)13(18)17-12-6-10(15)5-11(16)7-12/h5-9H,2-4H2,1H3,(H,17,18).
What are the key properties of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate?
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate has a molecular weight of 316.18 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate is sourced from PubChem (CID 24686379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).