methyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate

C27H25F2NO5 — CID 59029453

IUPACmethyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c1
InChIInChI=1S/C27H25F2NO5/c1-27(2,3)35-23(31)16-30(25(32)24-21(28)12-7-13-22(24)29)20-11-6-9-18(15-20)17-8-5-10-19(14-17)26(33)34-4/h5-15H,16H2,1-4H3
InChIKeyQTSLALCTAXVCRJ-UHFFFAOYSA-N
MW481.50 g/mol
LogP5.41
Rot. Bonds6

About methyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate

methyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate (PubChem CID 59029453) has the molecular formula C27H25F2NO5 and a molecular weight of 481.50 g/mol. Its IUPAC name is methyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate
PubChem CID59029453
Molecular FormulaC27H25F2NO5
Molecular Weight481.50 g/mol
Exact Mass481.17
IUPAC Namemethyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c1
InChIInChI=1S/C27H25F2NO5/c1-27(2,3)35-23(31)16-30(25(32)24-21(28)12-7-13-22(24)29)20-11-6-9-18(15-20)17-8-5-10-19(14-17)26(33)34-4/h5-15H,16H2,1-4H3
InChIKeyQTSLALCTAXVCRJ-UHFFFAOYSA-N
XLogP5.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate?
The IUPAC name of methyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate (CID 59029453) is methyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate.
What is the SMILES notation for methyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate?
The canonical SMILES for methyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate is COC(=O)c1cccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c1.
What is the InChIKey of methyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate?
The InChIKey is QTSLALCTAXVCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2NO5/c1-27(2,3)35-23(31)16-30(25(32)24-21(28)12-7-13-22(24)29)20-11-6-9-18(15-20)17-8-5-10-19(14-17)26(33)34-4/h5-15H,16H2,1-4H3.
What are the key properties of methyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate?
methyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate has a molecular weight of 481.50 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate is sourced from PubChem (CID 59029453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).