[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate

C23H21F2NO7 — CID 33327710

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
SMILESCOc1ccc2c(C)c(CCC(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)c(=O)oc2c1
InChIInChI=1S/C23H21F2NO7/c1-13-17-8-7-16(30-2)11-19(17)33-22(29)18(13)9-10-21(28)31-12-20(27)26-14-3-5-15(6-4-14)32-23(24)25/h3-8,11,23H,9-10,12H2,1-2H3,(H,26,27)
InChIKeyZDNKDQSOFKNUSS-UHFFFAOYSA-N
MW461.42 g/mol
LogP3.83
Rot. Bonds9

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate (PubChem CID 33327710) has the molecular formula C23H21F2NO7 and a molecular weight of 461.42 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
PubChem CID33327710
Molecular FormulaC23H21F2NO7
Molecular Weight461.42 g/mol
Exact Mass461.13
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
SMILESCOc1ccc2c(C)c(CCC(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)c(=O)oc2c1
InChIInChI=1S/C23H21F2NO7/c1-13-17-8-7-16(30-2)11-19(17)33-22(29)18(13)9-10-21(28)31-12-20(27)26-14-3-5-15(6-4-14)32-23(24)25/h3-8,11,23H,9-10,12H2,1-2H3,(H,26,27)
InChIKeyZDNKDQSOFKNUSS-UHFFFAOYSA-N
XLogP3.83
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 53.83
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 [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate (CID 33327710) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate is COc1ccc2c(C)c(CCC(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)c(=O)oc2c1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The InChIKey is ZDNKDQSOFKNUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO7/c1-13-17-8-7-16(30-2)11-19(17)33-22(29)18(13)9-10-21(28)31-12-20(27)26-14-3-5-15(6-4-14)32-23(24)25/h3-8,11,23H,9-10,12H2,1-2H3,(H,26,27).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate has a molecular weight of 461.42 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 33327710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).