methyl 3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylbenzoate

C22H17F2NO3 — CID 11552658

IUPACmethyl 3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)c1
InChIInChI=1S/C22H17F2NO3/c1-13-6-7-15(22(27)28-2)12-17(13)14-8-10-16(11-9-14)25-21(26)20-18(23)4-3-5-19(20)24/h3-12H,1-2H3,(H,25,26)
InChIKeyJKAOBMCPBFAEQR-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.98
Rot. Bonds4

About methyl 3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylbenzoate

methyl 3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylbenzoate (PubChem CID 11552658) has the molecular formula C22H17F2NO3 and a molecular weight of 381.38 g/mol. Its IUPAC name is methyl 3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylbenzoate
PubChem CID11552658
Molecular FormulaC22H17F2NO3
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Namemethyl 3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)c1
InChIInChI=1S/C22H17F2NO3/c1-13-6-7-15(22(27)28-2)12-17(13)14-8-10-16(11-9-14)25-21(26)20-18(23)4-3-5-19(20)24/h3-12H,1-2H3,(H,25,26)
InChIKeyJKAOBMCPBFAEQR-UHFFFAOYSA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylbenzoate (CID 11552658) is methyl 3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)c1.
What is the InChIKey of methyl 3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylbenzoate?
The InChIKey is JKAOBMCPBFAEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO3/c1-13-6-7-15(22(27)28-2)12-17(13)14-8-10-16(11-9-14)25-21(26)20-18(23)4-3-5-19(20)24/h3-12H,1-2H3,(H,25,26).
What are the key properties of methyl 3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylbenzoate?
methyl 3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylbenzoate has a molecular weight of 381.38 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylbenzoate is sourced from PubChem (CID 11552658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).