4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid

C26H23F3N2O6 — CID 66823162

IUPAC4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid
SMILESCOc1cc(C=C(CCc2cc(N)cc(N)c2)C(=O)O)ccc1OC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H23F3N2O6/c1-35-23-13-15(10-18(24(32)33)4-2-16-11-19(30)14-20(31)12-16)3-9-22(23)36-25(34)17-5-7-21(8-6-17)37-26(27,28)29/h3,5-14H,2,4,30-31H2,1H3,(H,32,33)
InChIKeyRFJSKMJLHHBJGS-UHFFFAOYSA-N
MW516.47 g/mol
LogP5.08
Rot. Bonds9

About 4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid

4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid (PubChem CID 66823162) has the molecular formula C26H23F3N2O6 and a molecular weight of 516.47 g/mol. Its IUPAC name is 4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid
PubChem CID66823162
Molecular FormulaC26H23F3N2O6
Molecular Weight516.47 g/mol
Exact Mass516.15
IUPAC Name4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid
SMILESCOc1cc(C=C(CCc2cc(N)cc(N)c2)C(=O)O)ccc1OC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H23F3N2O6/c1-35-23-13-15(10-18(24(32)33)4-2-16-11-19(30)14-20(31)12-16)3-9-22(23)36-25(34)17-5-7-21(8-6-17)37-26(27,28)29/h3,5-14H,2,4,30-31H2,1H3,(H,32,33)
InChIKeyRFJSKMJLHHBJGS-UHFFFAOYSA-N
XLogP5.08
TPSA134.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.47
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 66822956
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 77222227
(2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid
CID 87168505
4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 173022218
4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 66822861
[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 87260394
5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid
CID 66822885
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339
(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87168913
[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 142696040
1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 53415502
[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 87168828

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid?
The IUPAC name of 4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid (CID 66823162) is 4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid.
What is the SMILES notation for 4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid?
The canonical SMILES for 4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid is COc1cc(C=C(CCc2cc(N)cc(N)c2)C(=O)O)ccc1OC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid?
The InChIKey is RFJSKMJLHHBJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O6/c1-35-23-13-15(10-18(24(32)33)4-2-16-11-19(30)14-20(31)12-16)3-9-22(23)36-25(34)17-5-7-21(8-6-17)37-26(27,28)29/h3,5-14H,2,4,30-31H2,1H3,(H,32,33).
What are the key properties of 4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid?
4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid has a molecular weight of 516.47 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid is sourced from PubChem (CID 66823162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).