4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid

C44H30F6N2O11 — CID 19858603

IUPAC4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid
SMILESNc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C27H20F6N2O2.C17H10O9/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24;18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-16H,34-35H2;1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyLMFATMSKVKIXMA-UHFFFAOYSA-N
MW876.71 g/mol
LogP9.56
Rot. Bonds12

About 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid

4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid (PubChem CID 19858603) has the molecular formula C44H30F6N2O11 and a molecular weight of 876.71 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid
PubChem CID19858603
Molecular FormulaC44H30F6N2O11
Molecular Weight876.71 g/mol
Exact Mass876.18
IUPAC Name4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid
SMILESNc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C27H20F6N2O2.C17H10O9/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24;18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-16H,34-35H2;1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyLMFATMSKVKIXMA-UHFFFAOYSA-N
XLogP9.56
TPSA236.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.71
LogP ≤ 59.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid?
The IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid (CID 19858603) is 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid.
What is the SMILES notation for 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid?
The canonical SMILES for 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid is Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid?
The InChIKey is LMFATMSKVKIXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O2.C17H10O9/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24;18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-16H,34-35H2;1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid?
4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid has a molecular weight of 876.71 g/mol, XLogP of 9.56, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid is sourced from PubChem (CID 19858603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).