[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate

C18H14ClF2NO4 — CID 2565729

IUPAC[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C18H14ClF2NO4/c1-9(23)11-3-5-12(6-4-11)22-17(24)10(2)26-18(25)13-7-15(20)16(21)8-14(13)19/h3-8,10H,1-2H3,(H,22,24)/t10-/m1/s1
InChIKeyZZGVPYZXCGQGID-SNVBAGLBSA-N
MW381.76 g/mol
LogP4.00
Rot. Bonds5

About [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate (PubChem CID 2565729) has the molecular formula C18H14ClF2NO4 and a molecular weight of 381.76 g/mol. Its IUPAC name is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
PubChem CID2565729
Molecular FormulaC18H14ClF2NO4
Molecular Weight381.76 g/mol
Exact Mass381.06
IUPAC Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C18H14ClF2NO4/c1-9(23)11-3-5-12(6-4-11)22-17(24)10(2)26-18(25)13-7-15(20)16(21)8-14(13)19/h3-8,10H,1-2H3,(H,22,24)/t10-/m1/s1
InChIKeyZZGVPYZXCGQGID-SNVBAGLBSA-N
XLogP4.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.76
LogP ≤ 54.00
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] 2,4-dichloro-5-fluorobenzoate
CID 8649381
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565873
[(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
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 55365077
[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
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651251
[(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-chloro-4,5-difluorobenzoate?
The IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate (CID 2565729) is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate is CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(F)c(F)cc2Cl)cc1.
What is the InChIKey of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is ZZGVPYZXCGQGID-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H14ClF2NO4/c1-9(23)11-3-5-12(6-4-11)22-17(24)10(2)26-18(25)13-7-15(20)16(21)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-chloro-4,5-difluorobenzoate?
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 381.76 g/mol, XLogP of 4.00, 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-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 2565729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).