[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

C27H21F2NO7 — CID 2448970

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccccc4OC(F)F)cc3)ccc12
InChIInChI=1S/C27H21F2NO7/c1-16-12-25(32)36-23-13-19(10-11-20(16)23)34-14-17-6-8-18(9-7-17)26(33)35-15-24(31)30-21-4-2-3-5-22(21)37-27(28)29/h2-13,27H,14-15H2,1H3,(H,30,31)
InChIKeyLVRIMPXQCOURAE-UHFFFAOYSA-N
MW509.46 g/mol
LogP5.08
Rot. Bonds9

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (PubChem CID 2448970) has the molecular formula C27H21F2NO7 and a molecular weight of 509.46 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
PubChem CID2448970
Molecular FormulaC27H21F2NO7
Molecular Weight509.46 g/mol
Exact Mass509.13
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccccc4OC(F)F)cc3)ccc12
InChIInChI=1S/C27H21F2NO7/c1-16-12-25(32)36-23-13-19(10-11-20(16)23)34-14-17-6-8-18(9-7-17)26(33)35-15-24(31)30-21-4-2-3-5-22(21)37-27(28)29/h2-13,27H,14-15H2,1H3,(H,30,31)
InChIKeyLVRIMPXQCOURAE-UHFFFAOYSA-N
XLogP5.08
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 55.08
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-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (CID 2448970) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccccc4OC(F)F)cc3)ccc12.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The InChIKey is LVRIMPXQCOURAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2NO7/c1-16-12-25(32)36-23-13-19(10-11-20(16)23)34-14-17-6-8-18(9-7-17)26(33)35-15-24(31)30-21-4-2-3-5-22(21)37-27(28)29/h2-13,27H,14-15H2,1H3,(H,30,31).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate has a molecular weight of 509.46 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is sourced from PubChem (CID 2448970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).