[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride

C21H21ClFNO4 — CID 16957497

IUPAC[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride
SMILESCc1oc2cc(OC(=O)C(N)C(C)C)ccc2c(=O)c1-c1ccc(F)cc1.Cl
InChIInChI=1S/C21H20FNO4.ClH/c1-11(2)19(23)21(25)27-15-8-9-16-17(10-15)26-12(3)18(20(16)24)13-4-6-14(22)7-5-13;/h4-11,19H,23H2,1-3H3;1H
InChIKeyAHEKFZMNMQFWST-UHFFFAOYSA-N
MW405.85 g/mol
LogP4.22
Rot. Bonds4

About [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride

[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride (PubChem CID 16957497) has the molecular formula C21H21ClFNO4 and a molecular weight of 405.85 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride
PubChem CID16957497
Molecular FormulaC21H21ClFNO4
Molecular Weight405.85 g/mol
Exact Mass405.11
IUPAC Name[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride
SMILESCc1oc2cc(OC(=O)C(N)C(C)C)ccc2c(=O)c1-c1ccc(F)cc1.Cl
InChIInChI=1S/C21H20FNO4.ClH/c1-11(2)19(23)21(25)27-15-8-9-16-17(10-15)26-12(3)18(20(16)24)13-4-6-14(22)7-5-13;/h4-11,19H,23H2,1-3H3;1H
InChIKeyAHEKFZMNMQFWST-UHFFFAOYSA-N
XLogP4.22
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 92851476
(2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
CID 110274110
[(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride
CID 44659877
2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 6955021
[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
CID 110274423
3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one
CID 2356360
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate
CID 4202898
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate
CID 110274725
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
CID 2004132
2-[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetamide
CID 1309838
3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-2-methylchromen-4-one
CID 2356361

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride (CID 16957497) is [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride is Cc1oc2cc(OC(=O)C(N)C(C)C)ccc2c(=O)c1-c1ccc(F)cc1.Cl.
What is the InChIKey of [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is AHEKFZMNMQFWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4.ClH/c1-11(2)19(23)21(25)27-15-8-9-16-17(10-15)26-12(3)18(20(16)24)13-4-6-14(22)7-5-13;/h4-11,19H,23H2,1-3H3;1H.
What are the key properties of [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride?
[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 405.85 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 16957497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).