[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate

C19H18Cl2FNO3 — CID 8649135

IUPAC[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C19H18Cl2FNO3/c1-3-11(2)12-6-4-5-7-17(12)23-18(24)10-26-19(25)13-8-16(22)15(21)9-14(13)20/h4-9,11H,3,10H2,1-2H3,(H,23,24)/t11-/m0/s1
InChIKeyXZECDXGKZZDUOD-NSHDSACASA-N
MW398.26 g/mol
LogP5.44
Rot. Bonds6

About [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 8649135) has the molecular formula C19H18Cl2FNO3 and a molecular weight of 398.26 g/mol. Its IUPAC name is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
PubChem CID8649135
Molecular FormulaC19H18Cl2FNO3
Molecular Weight398.26 g/mol
Exact Mass397.06
IUPAC Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C19H18Cl2FNO3/c1-3-11(2)12-6-4-5-7-17(12)23-18(24)10-26-19(25)13-8-16(22)15(21)9-14(13)20/h4-9,11H,3,10H2,1-2H3,(H,23,24)/t11-/m0/s1
InChIKeyXZECDXGKZZDUOD-NSHDSACASA-N
XLogP5.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.26
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8649189
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671256
[2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 3908806
N-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide
CID 4779890
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718377
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485747
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553384
[2-(2-carbamoylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809950
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2496453
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672512
[2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate
CID 3410069
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270550

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate (CID 8649135) is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate is CC[C@H](C)c1ccccc1NC(=O)COC(=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is XZECDXGKZZDUOD-NSHDSACASA-N. The full InChI is InChI=1S/C19H18Cl2FNO3/c1-3-11(2)12-6-4-5-7-17(12)23-18(24)10-26-19(25)13-8-16(22)15(21)9-14(13)20/h4-9,11H,3,10H2,1-2H3,(H,23,24)/t11-/m0/s1.
What are the key properties of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 398.26 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 8649135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).