[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C19H16ClF2NO4 — CID 8649502

IUPAC[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1COc2ccc(Cl)cc2C1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C19H16ClF2NO4/c1-10(18(24)23-16-8-14(21)3-4-15(16)22)27-19(25)12-6-11-7-13(20)2-5-17(11)26-9-12/h2-5,7-8,10,12H,6,9H2,1H3,(H,23,24)/t10-,12+/m1/s1
InChIKeyFRFOOVUURCNJGT-PWSUYJOCSA-N
MW395.79 g/mol
LogP3.74
Rot. Bonds4

About [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8649502) has the molecular formula C19H16ClF2NO4 and a molecular weight of 395.79 g/mol. Its IUPAC name is [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8649502
Molecular FormulaC19H16ClF2NO4
Molecular Weight395.79 g/mol
Exact Mass395.07
IUPAC Name[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1COc2ccc(Cl)cc2C1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C19H16ClF2NO4/c1-10(18(24)23-16-8-14(21)3-4-15(16)22)27-19(25)12-6-11-7-13(20)2-5-17(11)26-9-12/h2-5,7-8,10,12H,6,9H2,1H3,(H,23,24)/t10-,12+/m1/s1
InChIKeyFRFOOVUURCNJGT-PWSUYJOCSA-N
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8642870
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643620
[1-(2-nitroanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621606
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643971
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638797
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641928
[1-(3-acetylanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621129
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648995
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420935
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8645854
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643907
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8650541

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8649502) is [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is C[C@@H](OC(=O)[C@@H]1COc2ccc(Cl)cc2C1)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is FRFOOVUURCNJGT-PWSUYJOCSA-N. The full InChI is InChI=1S/C19H16ClF2NO4/c1-10(18(24)23-16-8-14(21)3-4-15(16)22)27-19(25)12-6-11-7-13(20)2-5-17(11)26-9-12/h2-5,7-8,10,12H,6,9H2,1H3,(H,23,24)/t10-,12+/m1/s1.
What are the key properties of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 395.79 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8649502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).