[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate

C20H15ClFNO5 — CID 9384405

IUPAC[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)O[C@@H](C)C(=O)Nc3ccc(Cl)cc3F)cc(=O)c2c1
InChIInChI=1S/C20H15ClFNO5/c1-10-3-6-17-13(7-10)16(24)9-18(28-17)20(26)27-11(2)19(25)23-15-5-4-12(21)8-14(15)22/h3-9,11H,1-2H3,(H,23,25)/t11-/m0/s1
InChIKeyVEHSYTHOLLVPRT-NSHDSACASA-N
MW403.79 g/mol
LogP4.08
Rot. Bonds4

About [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate

[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate (PubChem CID 9384405) has the molecular formula C20H15ClFNO5 and a molecular weight of 403.79 g/mol. Its IUPAC name is [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
PubChem CID9384405
Molecular FormulaC20H15ClFNO5
Molecular Weight403.79 g/mol
Exact Mass403.06
IUPAC Name[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)O[C@@H](C)C(=O)Nc3ccc(Cl)cc3F)cc(=O)c2c1
InChIInChI=1S/C20H15ClFNO5/c1-10-3-6-17-13(7-10)16(24)9-18(28-17)20(26)27-11(2)19(25)23-15-5-4-12(21)8-14(15)22/h3-9,11H,1-2H3,(H,23,25)/t11-/m0/s1
InChIKeyVEHSYTHOLLVPRT-NSHDSACASA-N
XLogP4.08
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310221
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728915
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384426
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730127
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877254
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 46788308
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549529
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730235
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384423
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310257
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310280
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384418

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The IUPAC name of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate (CID 9384405) is [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate is Cc1ccc2oc(C(=O)O[C@@H](C)C(=O)Nc3ccc(Cl)cc3F)cc(=O)c2c1.
What is the InChIKey of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The InChIKey is VEHSYTHOLLVPRT-NSHDSACASA-N. The full InChI is InChI=1S/C20H15ClFNO5/c1-10-3-6-17-13(7-10)16(24)9-18(28-17)20(26)27-11(2)19(25)23-15-5-4-12(21)8-14(15)22/h3-9,11H,1-2H3,(H,23,25)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate has a molecular weight of 403.79 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 9384405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).