[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate

C18H14Cl2FNO4 — CID 8649381

IUPAC[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C18H14Cl2FNO4/c1-9(23)11-3-5-12(6-4-11)22-17(24)10(2)26-18(25)13-7-16(21)15(20)8-14(13)19/h3-8,10H,1-2H3,(H,22,24)/t10-/m1/s1
InChIKeyDCDWIBZJMYUOET-SNVBAGLBSA-N
MW398.22 g/mol
LogP4.52
Rot. Bonds5

About [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 8649381) has the molecular formula C18H14Cl2FNO4 and a molecular weight of 398.22 g/mol. Its IUPAC name is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
PubChem CID8649381
Molecular FormulaC18H14Cl2FNO4
Molecular Weight398.22 g/mol
Exact Mass397.03
IUPAC Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C18H14Cl2FNO4/c1-9(23)11-3-5-12(6-4-11)22-17(24)10(2)26-18(25)13-7-16(21)15(20)8-14(13)19/h3-8,10H,1-2H3,(H,22,24)/t10-/m1/s1
InChIKeyDCDWIBZJMYUOET-SNVBAGLBSA-N
XLogP4.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565729
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570057
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508224
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8629680
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565873
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651251
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 24686549
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764079
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 55365077
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718417
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 8021503

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate (CID 8649381) is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate is CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(F)c(Cl)cc2Cl)cc1.
What is the InChIKey of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is DCDWIBZJMYUOET-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H14Cl2FNO4/c1-9(23)11-3-5-12(6-4-11)22-17(24)10(2)26-18(25)13-7-16(21)15(20)8-14(13)19/h3-8,10H,1-2H3,(H,22,24)/t10-/m1/s1.
What are the key properties of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 398.22 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 8649381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).