tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate

C27H27F2NO5 — CID 59029218

IUPACtert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate
SMILESCOc1cccc(COc2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c1
InChIInChI=1S/C27H27F2NO5/c1-27(2,3)35-24(31)16-30(26(32)25-22(28)12-7-13-23(25)29)19-9-6-11-21(15-19)34-17-18-8-5-10-20(14-18)33-4/h5-15H,16-17H2,1-4H3
InChIKeyWONXAMPIYMGJNN-UHFFFAOYSA-N
MW483.51 g/mol
LogP5.54
Rot. Bonds8

About tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate

tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate (PubChem CID 59029218) has the molecular formula C27H27F2NO5 and a molecular weight of 483.51 g/mol. Its IUPAC name is tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate
PubChem CID59029218
Molecular FormulaC27H27F2NO5
Molecular Weight483.51 g/mol
Exact Mass483.19
IUPAC Nametert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate
SMILESCOc1cccc(COc2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c1
InChIInChI=1S/C27H27F2NO5/c1-27(2,3)35-24(31)16-30(26(32)25-22(28)12-7-13-23(25)29)19-9-6-11-21(15-19)34-17-18-8-5-10-20(14-18)33-4/h5-15H,16-17H2,1-4H3
InChIKeyWONXAMPIYMGJNN-UHFFFAOYSA-N
XLogP5.54
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.51
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate
CID 59029315
tert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate
CID 59029323
tert-butyl 2-(N-(2,6-dichlorobenzoyl)-3-phenylmethoxyanilino)acetate
CID 59029176
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate
CID 59593408
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate
CID 59029180
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate
CID 59029413
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate
CID 59593379
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(1,3-oxazol-5-yl)anilino]acetate
CID 59029303
tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate
CID 146885124
tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate
CID 19001931
tert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
CID 158435454
tert-butyl 2-[(3-methoxyphenyl)methylamino]acetate
CID 18698419

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate?
The IUPAC name of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate (CID 59029218) is tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate?
The canonical SMILES for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate is COc1cccc(COc2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c1.
What is the InChIKey of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate?
The InChIKey is WONXAMPIYMGJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO5/c1-27(2,3)35-24(31)16-30(26(32)25-22(28)12-7-13-23(25)29)19-9-6-11-21(15-19)34-17-18-8-5-10-20(14-18)33-4/h5-15H,16-17H2,1-4H3.
What are the key properties of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate?
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate has a molecular weight of 483.51 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate is sourced from PubChem (CID 59029218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).