ethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate

C21H19ClFNO4 — CID 167499008

IUPACethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate
SMILES[2H]CN(c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)[C@@H](C)C(=O)OCC
InChIInChI=1S/C21H19ClFNO4/c1-4-27-21(26)12(2)24(3)14-6-8-16-17(11-20(25)28-19(16)10-14)15-7-5-13(23)9-18(15)22/h5-12H,4H2,1-3H3/t12-/m0/s1/i3D
InChIKeyUQMDLSOTQQLELT-NIRIOKBMSA-N
MW404.84 g/mol
LogP4.64
Rot. Bonds6

About ethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate

ethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate (PubChem CID 167499008) has the molecular formula C21H19ClFNO4 and a molecular weight of 404.84 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate
PubChem CID167499008
Molecular FormulaC21H19ClFNO4
Molecular Weight404.84 g/mol
Exact Mass404.10
IUPAC Nameethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate
SMILES[2H]CN(c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)[C@@H](C)C(=O)OCC
InChIInChI=1S/C21H19ClFNO4/c1-4-27-21(26)12(2)24(3)14-6-8-16-17(11-20(25)28-19(16)10-14)15-7-5-13(23)9-18(15)22/h5-12H,4H2,1-3H3/t12-/m0/s1/i3D
InChIKeyUQMDLSOTQQLELT-NIRIOKBMSA-N
XLogP4.64
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid
CID 167498881
ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate
CID 167498946
methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate
CID 167498698
1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 154634606
N-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid
CID 167499120
ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 138490773
(2S)-4-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperazine-2-carboxylic acid
CID 138490577
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 138490815
2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide
CID 138490789
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263
ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate
CID 170163816

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate (CID 167499008) is ethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate is [2H]CN(c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate?
The InChIKey is UQMDLSOTQQLELT-NIRIOKBMSA-N. The full InChI is InChI=1S/C21H19ClFNO4/c1-4-27-21(26)12(2)24(3)14-6-8-16-17(11-20(25)28-19(16)10-14)15-7-5-13(23)9-18(15)22/h5-12H,4H2,1-3H3/t12-/m0/s1/i3D.
What are the key properties of ethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate?
ethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate has a molecular weight of 404.84 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate is sourced from PubChem (CID 167499008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).