3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid

C26H22F2N2O6 — CID 66818640

IUPAC3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1cc(F)c(Oc2cc(Oc3ccc(C#N)cc3)cc(C(=O)O)c2)c(F)c1
InChIInChI=1S/C26H22F2N2O6/c1-26(2,3)36-25(33)30-14-16-8-21(27)23(22(28)9-16)35-20-11-17(24(31)32)10-19(12-20)34-18-6-4-15(13-29)5-7-18/h4-12H,14H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyZRZUVZISWUYDAT-UHFFFAOYSA-N
MW496.47 g/mol
LogP6.14
Rot. Bonds7

About 3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid

3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid (PubChem CID 66818640) has the molecular formula C26H22F2N2O6 and a molecular weight of 496.47 g/mol. Its IUPAC name is 3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
PubChem CID66818640
Molecular FormulaC26H22F2N2O6
Molecular Weight496.47 g/mol
Exact Mass496.14
IUPAC Name3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1cc(F)c(Oc2cc(Oc3ccc(C#N)cc3)cc(C(=O)O)c2)c(F)c1
InChIInChI=1S/C26H22F2N2O6/c1-26(2,3)36-25(33)30-14-16-8-21(27)23(22(28)9-16)35-20-11-17(24(31)32)10-19(12-20)34-18-6-4-15(13-29)5-7-18/h4-12H,14H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyZRZUVZISWUYDAT-UHFFFAOYSA-N
XLogP6.14
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid with MolForge

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Related Compounds

ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate
CID 66818313
tert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate
CID 67607213
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate
CID 91225022
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
tert-butyl N-[3-(4-cyanophenoxy)-5-hydroxyphenyl]carbamate
CID 66818758
tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate
CID 87166942
tert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium
CID 160697878
tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 68755510
tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid?
The IUPAC name of 3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid (CID 66818640) is 3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid.
What is the SMILES notation for 3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid?
The canonical SMILES for 3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid is CC(C)(C)OC(=O)NCc1cc(F)c(Oc2cc(Oc3ccc(C#N)cc3)cc(C(=O)O)c2)c(F)c1.
What is the InChIKey of 3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid?
The InChIKey is ZRZUVZISWUYDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O6/c1-26(2,3)36-25(33)30-14-16-8-21(27)23(22(28)9-16)35-20-11-17(24(31)32)10-19(12-20)34-18-6-4-15(13-29)5-7-18/h4-12H,14H2,1-3H3,(H,30,33)(H,31,32).
What are the key properties of 3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid?
3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid has a molecular weight of 496.47 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid is sourced from PubChem (CID 66818640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).