[2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

C18H16ClNO3 — CID 8588474

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2)CC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO3/c19-14-6-8-15(9-7-14)20-16(21)12-23-17(22)18(10-11-18)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,21)
InChIKeyKCYKFSIQQQNNRA-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.55
Rot. Bonds5

About [2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

[2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (PubChem CID 8588474) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
PubChem CID8588474
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2)CC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO3/c19-14-6-8-15(9-7-14)20-16(21)12-23-17(22)18(10-11-18)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,21)
InChIKeyKCYKFSIQQQNNRA-UHFFFAOYSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate
CID 8587838
(2-anilino-2-oxoethyl) 1-phenylcyclobutane-1-carboxylate
CID 27097179
[2-(4-acetylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588587
[2-(4-methoxyanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8587986
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2336023
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8951289
[2-(3-acetamidoanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589110
[2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589580
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 9107006
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589533
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589028
(2-anilino-2-oxoethyl) 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866420

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (CID 8588474) is [2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is O=C(COC(=O)C1(c2ccccc2)CC1)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The InChIKey is KCYKFSIQQQNNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-14-6-8-15(9-7-14)20-16(21)12-23-17(22)18(10-11-18)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,21).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
[2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate has a molecular weight of 329.78 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 8588474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).