[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate

C24H22F3NO7 — CID 55460329

IUPAC[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
SMILESCOc1ccc2c(C)c(CCC(=O)OC(C)C(=O)Nc3ccc(OC(F)(F)F)cc3)c(=O)oc2c1
InChIInChI=1S/C24H22F3NO7/c1-13-18-9-8-17(32-3)12-20(18)34-23(31)19(13)10-11-21(29)33-14(2)22(30)28-15-4-6-16(7-5-15)35-24(25,26)27/h4-9,12,14H,10-11H2,1-3H3,(H,28,30)
InChIKeyADZWOIRRACQTHE-UHFFFAOYSA-N
MW493.43 g/mol
LogP4.51
Rot. Bonds8

About [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate

[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate (PubChem CID 55460329) has the molecular formula C24H22F3NO7 and a molecular weight of 493.43 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
PubChem CID55460329
Molecular FormulaC24H22F3NO7
Molecular Weight493.43 g/mol
Exact Mass493.13
IUPAC Name[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
SMILESCOc1ccc2c(C)c(CCC(=O)OC(C)C(=O)Nc3ccc(OC(F)(F)F)cc3)c(=O)oc2c1
InChIInChI=1S/C24H22F3NO7/c1-13-18-9-8-17(32-3)12-20(18)34-23(31)19(13)10-11-21(29)33-14(2)22(30)28-15-4-6-16(7-5-15)35-24(25,26)27/h4-9,12,14H,10-11H2,1-3H3,(H,28,30)
InChIKeyADZWOIRRACQTHE-UHFFFAOYSA-N
XLogP4.51
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate (CID 55460329) is [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate is COc1ccc2c(C)c(CCC(=O)OC(C)C(=O)Nc3ccc(OC(F)(F)F)cc3)c(=O)oc2c1.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The InChIKey is ADZWOIRRACQTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO7/c1-13-18-9-8-17(32-3)12-20(18)34-23(31)19(13)10-11-21(29)33-14(2)22(30)28-15-4-6-16(7-5-15)35-24(25,26)27/h4-9,12,14H,10-11H2,1-3H3,(H,28,30).
What are the key properties of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate has a molecular weight of 493.43 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 55460329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).