tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid

C59H53BrF3N3O8 — CID 160614339

IUPACtert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(O)cc2)cc1Nc1ccc(F)cc1.CC(C)(C)OC(=O)c1ccc(Br)cc1Nc1ccc(F)cc1.O=C(O)c1ccc(-c2ccc(O)cc2)cc1Nc1ccc(F)cc1
InChIInChI=1S/C23H22FNO3.C19H14FNO3.C17H17BrFNO2/c1-23(2,3)28-22(27)20-13-6-16(15-4-11-19(26)12-5-15)14-21(20)25-18-9-7-17(24)8-10-18;20-14-4-6-15(7-5-14)21-18-11-13(3-10-17(18)19(23)24)12-1-8-16(22)9-2-12;1-17(2,3)22-16(21)14-9-4-11(18)10-15(14)20-13-7-5-12(19)6-8-13/h4-14,25-26H,1-3H3;1-11,21-22H,(H,23,24);4-10,20H,1-3H3
InChIKeyRFWVDSVXGQFFJL-UHFFFAOYSA-N
MW1068.98 g/mol
LogP15.82
Rot. Bonds11

About tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid

tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid (PubChem CID 160614339) has the molecular formula C59H53BrF3N3O8 and a molecular weight of 1068.98 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid
PubChem CID160614339
Molecular FormulaC59H53BrF3N3O8
Molecular Weight1068.98 g/mol
Exact Mass1067.30
IUPAC Nametert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(O)cc2)cc1Nc1ccc(F)cc1.CC(C)(C)OC(=O)c1ccc(Br)cc1Nc1ccc(F)cc1.O=C(O)c1ccc(-c2ccc(O)cc2)cc1Nc1ccc(F)cc1
InChIInChI=1S/C23H22FNO3.C19H14FNO3.C17H17BrFNO2/c1-23(2,3)28-22(27)20-13-6-16(15-4-11-19(26)12-5-15)14-21(20)25-18-9-7-17(24)8-10-18;20-14-4-6-15(7-5-14)21-18-11-13(3-10-17(18)19(23)24)12-1-8-16(22)9-2-12;1-17(2,3)22-16(21)14-9-4-11(18)10-15(14)20-13-7-5-12(19)6-8-13/h4-14,25-26H,1-3H3;1-11,21-22H,(H,23,24);4-10,20H,1-3H3
InChIKeyRFWVDSVXGQFFJL-UHFFFAOYSA-N
XLogP15.82
TPSA166.45 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.98
LogP ≤ 515.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid?
The IUPAC name of tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid (CID 160614339) is tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid.
What is the SMILES notation for tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid?
The canonical SMILES for tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid is CC(C)(C)OC(=O)c1ccc(-c2ccc(O)cc2)cc1Nc1ccc(F)cc1.CC(C)(C)OC(=O)c1ccc(Br)cc1Nc1ccc(F)cc1.O=C(O)c1ccc(-c2ccc(O)cc2)cc1Nc1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid?
The InChIKey is RFWVDSVXGQFFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO3.C19H14FNO3.C17H17BrFNO2/c1-23(2,3)28-22(27)20-13-6-16(15-4-11-19(26)12-5-15)14-21(20)25-18-9-7-17(24)8-10-18;20-14-4-6-15(7-5-14)21-18-11-13(3-10-17(18)19(23)24)12-1-8-16(22)9-2-12;1-17(2,3)22-16(21)14-9-4-11(18)10-15(14)20-13-7-5-12(19)6-8-13/h4-14,25-26H,1-3H3;1-11,21-22H,(H,23,24);4-10,20H,1-3H3.
What are the key properties of tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid?
tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid has a molecular weight of 1068.98 g/mol, XLogP of 15.82, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid is sourced from PubChem (CID 160614339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).