[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H24FNO6 — CID 92851476

IUPAC[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1oc2cc(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C24H24FNO6/c1-13(26-23(29)32-24(3,4)5)22(28)31-17-10-11-18-19(12-17)30-14(2)20(21(18)27)15-6-8-16(25)9-7-15/h6-13H,1-5H3,(H,26,29)/t13-/m1/s1
InChIKeyMTVNTSOBLYVEIK-CYBMUJFWSA-N
MW441.46 g/mol
LogP4.73
Rot. Bonds4

About [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 92851476) has the molecular formula C24H24FNO6 and a molecular weight of 441.46 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID92851476
Molecular FormulaC24H24FNO6
Molecular Weight441.46 g/mol
Exact Mass441.16
IUPAC Name[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1oc2cc(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C24H24FNO6/c1-13(26-23(29)32-24(3,4)5)22(28)31-17-10-11-18-19(12-17)30-14(2)20(21(18)27)15-6-8-16(25)9-7-15/h6-13H,1-5H3,(H,26,29)/t13-/m1/s1
InChIKeyMTVNTSOBLYVEIK-CYBMUJFWSA-N
XLogP4.73
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 92851476) is [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1oc2cc(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc(F)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MTVNTSOBLYVEIK-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H24FNO6/c1-13(26-23(29)32-24(3,4)5)22(28)31-17-10-11-18-19(12-17)30-14(2)20(21(18)27)15-6-8-16(25)9-7-15/h6-13H,1-5H3,(H,26,29)/t13-/m1/s1.
What are the key properties of [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 441.46 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 92851476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).