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

C29H29F3N2O5 — CID 66822985

IUPAC(2E)-4-(2,4-diaminophenyl)-2-[[4-[4-(5,5,5-trifluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
SMILESNc1ccc(CC/C(=C\c2ccc(C(=O)Oc3ccc(OCCCCC(F)(F)F)cc3)cc2)C(=O)O)c(N)c1
InChIInChI=1S/C29H29F3N2O5/c30-29(31,32)15-1-2-16-38-24-11-13-25(14-12-24)39-28(37)21-5-3-19(4-6-21)17-22(27(35)36)8-7-20-9-10-23(33)18-26(20)34/h3-6,9-14,17-18H,1-2,7-8,15-16,33-34H2,(H,35,36)/b22-17+
InChIKeyLVECHNKOUJRSBO-OQKWZONESA-N
MW542.55 g/mol
LogP6.28
Rot. Bonds12

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

(2E)-4-(2,4-diaminophenyl)-2-[[4-[4-(5,5,5-trifluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid (PubChem CID 66822985) has the molecular formula C29H29F3N2O5 and a molecular weight of 542.55 g/mol. Its IUPAC name is (2E)-4-(2,4-diaminophenyl)-2-[[4-[4-(5,5,5-trifluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-4-(2,4-diaminophenyl)-2-[[4-[4-(5,5,5-trifluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
PubChem CID66822985
Molecular FormulaC29H29F3N2O5
Molecular Weight542.55 g/mol
Exact Mass542.20
IUPAC Name(2E)-4-(2,4-diaminophenyl)-2-[[4-[4-(5,5,5-trifluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
SMILESNc1ccc(CC/C(=C\c2ccc(C(=O)Oc3ccc(OCCCCC(F)(F)F)cc3)cc2)C(=O)O)c(N)c1
InChIInChI=1S/C29H29F3N2O5/c30-29(31,32)15-1-2-16-38-24-11-13-25(14-12-24)39-28(37)21-5-3-19(4-6-21)17-22(27(35)36)8-7-20-9-10-23(33)18-26(20)34/h3-6,9-14,17-18H,1-2,7-8,15-16,33-34H2,(H,35,36)/b22-17+
InChIKeyLVECHNKOUJRSBO-OQKWZONESA-N
XLogP6.28
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (2E)-4-(2,4-diaminophenyl)-2-[[4-[4-(5,5,5-trifluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid?
The IUPAC name of (2E)-4-(2,4-diaminophenyl)-2-[[4-[4-(5,5,5-trifluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid (CID 66822985) is (2E)-4-(2,4-diaminophenyl)-2-[[4-[4-(5,5,5-trifluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-4-(2,4-diaminophenyl)-2-[[4-[4-(5,5,5-trifluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid?
The canonical SMILES for (2E)-4-(2,4-diaminophenyl)-2-[[4-[4-(5,5,5-trifluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid is Nc1ccc(CC/C(=C\c2ccc(C(=O)Oc3ccc(OCCCCC(F)(F)F)cc3)cc2)C(=O)O)c(N)c1.
What is the InChIKey of (2E)-4-(2,4-diaminophenyl)-2-[[4-[4-(5,5,5-trifluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid?
The InChIKey is LVECHNKOUJRSBO-OQKWZONESA-N. The full InChI is InChI=1S/C29H29F3N2O5/c30-29(31,32)15-1-2-16-38-24-11-13-25(14-12-24)39-28(37)21-5-3-19(4-6-21)17-22(27(35)36)8-7-20-9-10-23(33)18-26(20)34/h3-6,9-14,17-18H,1-2,7-8,15-16,33-34H2,(H,35,36)/b22-17+.
What are the key properties of (2E)-4-(2,4-diaminophenyl)-2-[[4-[4-(5,5,5-trifluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid?
(2E)-4-(2,4-diaminophenyl)-2-[[4-[4-(5,5,5-trifluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid has a molecular weight of 542.55 g/mol, XLogP of 6.28, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(2,4-diaminophenyl)-2-[[4-[4-(5,5,5-trifluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid is sourced from PubChem (CID 66822985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).