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

C19H17Cl2NO4 — CID 46638797

IUPAC[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCC(OC(=O)C1COc2ccccc2C1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2NO4/c1-11(18(23)22-16-7-6-14(20)9-15(16)21)26-19(24)13-8-12-4-2-3-5-17(12)25-10-13/h2-7,9,11,13H,8,10H2,1H3,(H,22,23)
InChIKeyJYNOLLXSNJZFPI-UHFFFAOYSA-N
MW394.25 g/mol
LogP4.11
Rot. Bonds4

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

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 46638797) has the molecular formula C19H17Cl2NO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID46638797
Molecular FormulaC19H17Cl2NO4
Molecular Weight394.25 g/mol
Exact Mass393.05
IUPAC Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCC(OC(=O)C1COc2ccccc2C1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2NO4/c1-11(18(23)22-16-7-6-14(20)9-15(16)21)26-19(24)13-8-12-4-2-3-5-17(12)25-10-13/h2-7,9,11,13H,8,10H2,1H3,(H,22,23)
InChIKeyJYNOLLXSNJZFPI-UHFFFAOYSA-N
XLogP4.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2382637
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643620
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46685571
[1-(2-nitroanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621606
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8649502
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46639267
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8642870
[1-(3-acetylanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621129
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641928
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643971
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932065
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46548126

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate (CID 46638797) is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate is CC(OC(=O)C1COc2ccccc2C1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is JYNOLLXSNJZFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO4/c1-11(18(23)22-16-7-6-14(20)9-15(16)21)26-19(24)13-8-12-4-2-3-5-17(12)25-10-13/h2-7,9,11,13H,8,10H2,1H3,(H,22,23).
What are the key properties of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 394.25 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 46638797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).