[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate

C20H20FNO4 — CID 46639267

IUPAC[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)C2COc3ccccc3C2)cc1F
InChIInChI=1S/C20H20FNO4/c1-12-7-8-16(10-17(12)21)22-19(23)13(2)26-20(24)15-9-14-5-3-4-6-18(14)25-11-15/h3-8,10,13,15H,9,11H2,1-2H3,(H,22,23)
InChIKeyOSTRVQITBAVBEO-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.26
Rot. Bonds4

About [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate

[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 46639267) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID46639267
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)C2COc3ccccc3C2)cc1F
InChIInChI=1S/C20H20FNO4/c1-12-7-8-16(10-17(12)21)22-19(23)13(2)26-20(24)15-9-14-5-3-4-6-18(14)25-11-15/h3-8,10,13,15H,9,11H2,1-2H3,(H,22,23)
InChIKeyOSTRVQITBAVBEO-UHFFFAOYSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638797
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46685571
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8642870
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638839
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 55441607
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46548126
[(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
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8649502
(3S)-N-(3-acetamido-4-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95153639
N-(3-amino-4-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 62057628
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901768

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate (CID 46639267) is [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate is Cc1ccc(NC(=O)C(C)OC(=O)C2COc3ccccc3C2)cc1F.
What is the InChIKey of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is OSTRVQITBAVBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-12-7-8-16(10-17(12)21)22-19(23)13(2)26-20(24)15-9-14-5-3-4-6-18(14)25-11-15/h3-8,10,13,15H,9,11H2,1-2H3,(H,22,23).
What are the key properties of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 357.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 46639267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).