(2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid

C25H21F3N2O5 — CID 66822956

IUPAC(2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
SMILESNc1cc(N)cc(CC/C(=C\c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C25H21F3N2O5/c26-25(27,28)35-22-9-7-21(8-10-22)34-24(33)17-4-1-15(2-5-17)11-18(23(31)32)6-3-16-12-19(29)14-20(30)13-16/h1-2,4-5,7-14H,3,6,29-30H2,(H,31,32)/b18-11+
InChIKeyLIHXTUPUUICTMM-WOJGMQOQSA-N
MW486.45 g/mol
LogP5.07
Rot. Bonds8

About (2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid

(2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid (PubChem CID 66822956) has the molecular formula C25H21F3N2O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is (2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
PubChem CID66822956
Molecular FormulaC25H21F3N2O5
Molecular Weight486.45 g/mol
Exact Mass486.14
IUPAC Name(2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
SMILESNc1cc(N)cc(CC/C(=C\c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C25H21F3N2O5/c26-25(27,28)35-22-9-7-21(8-10-22)34-24(33)17-4-1-15(2-5-17)11-18(23(31)32)6-3-16-12-19(29)14-20(30)13-16/h1-2,4-5,7-14H,3,6,29-30H2,(H,31,32)/b18-11+
InChIKeyLIHXTUPUUICTMM-WOJGMQOQSA-N
XLogP5.07
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid
CID 66823162
4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 66822861
4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 173022218
5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid
CID 66822885
(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87168913
2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66823415
(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87168851
2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 173022254
(2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid
CID 67078181
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 76720969
6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 66823018
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 77222227

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid?
The IUPAC name of (2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid (CID 66822956) is (2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid?
The canonical SMILES for (2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid is Nc1cc(N)cc(CC/C(=C\c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)C(=O)O)c1.
What is the InChIKey of (2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid?
The InChIKey is LIHXTUPUUICTMM-WOJGMQOQSA-N. The full InChI is InChI=1S/C25H21F3N2O5/c26-25(27,28)35-22-9-7-21(8-10-22)34-24(33)17-4-1-15(2-5-17)11-18(23(31)32)6-3-16-12-19(29)14-20(30)13-16/h1-2,4-5,7-14H,3,6,29-30H2,(H,31,32)/b18-11+.
What are the key properties of (2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid?
(2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid has a molecular weight of 486.45 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid is sourced from PubChem (CID 66822956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).