(2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid

C19H15ClFNO4 — CID 167498881

IUPAC(2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid
SMILES[2H]CN(c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)[C@@H](C)C(=O)O
InChIInChI=1S/C19H15ClFNO4/c1-10(19(24)25)22(2)12-4-6-14-15(9-18(23)26-17(14)8-12)13-5-3-11(21)7-16(13)20/h3-10H,1-2H3,(H,24,25)/t10-/m0/s1/i2D
InChIKeyQKPWNZVAJTWPLS-HZQQZBLJSA-N
MW376.79 g/mol
LogP4.16
Rot. Bonds5

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

(2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid (PubChem CID 167498881) has the molecular formula C19H15ClFNO4 and a molecular weight of 376.79 g/mol. Its IUPAC name is (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid
PubChem CID167498881
Molecular FormulaC19H15ClFNO4
Molecular Weight376.79 g/mol
Exact Mass376.07
IUPAC Name(2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid
SMILES[2H]CN(c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)[C@@H](C)C(=O)O
InChIInChI=1S/C19H15ClFNO4/c1-10(19(24)25)22(2)12-4-6-14-15(9-18(23)26-17(14)8-12)13-5-3-11(21)7-16(13)20/h3-10H,1-2H3,(H,24,25)/t10-/m0/s1/i2D
InChIKeyQKPWNZVAJTWPLS-HZQQZBLJSA-N
XLogP4.16
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.79
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid (CID 167498881) is (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid is [2H]CN(c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid?
The InChIKey is QKPWNZVAJTWPLS-HZQQZBLJSA-N. The full InChI is InChI=1S/C19H15ClFNO4/c1-10(19(24)25)22(2)12-4-6-14-15(9-18(23)26-17(14)8-12)13-5-3-11(21)7-16(13)20/h3-10H,1-2H3,(H,24,25)/t10-/m0/s1/i2D.
What are the key properties of (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid?
(2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid has a molecular weight of 376.79 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid is sourced from PubChem (CID 167498881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).