[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate

C18H12F5NO3 — CID 9010637

IUPAC[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)CCC2)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H12F5NO3/c19-12-13(20)15(22)17(16(23)14(12)21)24-11(25)7-27-18(26)10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7H2,(H,24,25)
InChIKeyUHGZFKUQCLCXQE-UHFFFAOYSA-N
MW385.29 g/mol
LogP3.67
Rot. Bonds4

About [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate

[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 9010637) has the molecular formula C18H12F5NO3 and a molecular weight of 385.29 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
PubChem CID9010637
Molecular FormulaC18H12F5NO3
Molecular Weight385.29 g/mol
Exact Mass385.07
IUPAC Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)CCC2)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H12F5NO3/c19-12-13(20)15(22)17(16(23)14(12)21)24-11(25)7-27-18(26)10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7H2,(H,24,25)
InChIKeyUHGZFKUQCLCXQE-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010573
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010553
[2-(4-fluoroanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706173
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706361
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010507
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010530
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706593
[2-(3,5-dichloroanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706306
[2-(2-ethylanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010557
[2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706159
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 2640652
[2-(4-fluorophenyl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706150

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate (CID 9010637) is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)CCC2)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is UHGZFKUQCLCXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5NO3/c19-12-13(20)15(22)17(16(23)14(12)21)24-11(25)7-27-18(26)10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7H2,(H,24,25).
What are the key properties of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate?
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 385.29 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 9010637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).