[4-(5,5,5-trifluoropentoxy)phenyl] 4-[3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate

C34H31F3N2O4 — CID 140563183

IUPAC[4-(5,5,5-trifluoropentoxy)phenyl] 4-[3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate
SMILESCc1c(-c2ccc(N)cc2)ccc(N)c1C(=O)C=Cc1ccc(C(=O)Oc2ccc(OCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C34H31F3N2O4/c1-22-29(24-9-11-26(38)12-10-24)17-18-30(39)32(22)31(40)19-6-23-4-7-25(8-5-23)33(41)43-28-15-13-27(14-16-28)42-21-3-2-20-34(35,36)37/h4-19H,2-3,20-21,38-39H2,1H3
InChIKeyKRLXXOBSGURUKC-UHFFFAOYSA-N
MW588.63 g/mol
LogP8.05
Rot. Bonds11

About [4-(5,5,5-trifluoropentoxy)phenyl] 4-[3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate

[4-(5,5,5-trifluoropentoxy)phenyl] 4-[3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate (PubChem CID 140563183) has the molecular formula C34H31F3N2O4 and a molecular weight of 588.63 g/mol. Its IUPAC name is [4-(5,5,5-trifluoropentoxy)phenyl] 4-[3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name[4-(5,5,5-trifluoropentoxy)phenyl] 4-[3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate
PubChem CID140563183
Molecular FormulaC34H31F3N2O4
Molecular Weight588.63 g/mol
Exact Mass588.22
IUPAC Name[4-(5,5,5-trifluoropentoxy)phenyl] 4-[3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate
SMILESCc1c(-c2ccc(N)cc2)ccc(N)c1C(=O)C=Cc1ccc(C(=O)Oc2ccc(OCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C34H31F3N2O4/c1-22-29(24-9-11-26(38)12-10-24)17-18-30(39)32(22)31(40)19-6-23-4-7-25(8-5-23)33(41)43-28-15-13-27(14-16-28)42-21-3-2-20-34(35,36)37/h4-19H,2-3,20-21,38-39H2,1H3
InChIKeyKRLXXOBSGURUKC-UHFFFAOYSA-N
XLogP8.05
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 58.05
H-Bond Donors ≤ 52
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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Related Compounds

3-{3-Dimethylcarbamoyl-4-[(4'-trifluoromethylbiphenyl-2-carbonyl)amino]phenyl}propionic acid phenyl ester
CID 11512432
Phenyl 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 11570228
(4-Acetylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
CID 11578106
(4-Fluorophenyl) 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 11642594
(4-Butanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
CID 11664599
(4-Propanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
CID 11685978
(4-Heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate
CID 54228404
[4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 58193571
[4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 58193577
[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 59197343
(2E)-4-(2,4-diaminophenyl)-2-[[4-[4-(5,5,5-trifluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 66822985
4-(2,4-Diaminophenyl)-2-[[4-[4-(5,5,5-trifluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 66822986

Frequently Asked Questions

What is the IUPAC name of [4-(5,5,5-trifluoropentoxy)phenyl] 4-[3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of [4-(5,5,5-trifluoropentoxy)phenyl] 4-[3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate (CID 140563183) is [4-(5,5,5-trifluoropentoxy)phenyl] 4-[3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for [4-(5,5,5-trifluoropentoxy)phenyl] 4-[3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for [4-(5,5,5-trifluoropentoxy)phenyl] 4-[3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate is Cc1c(-c2ccc(N)cc2)ccc(N)c1C(=O)C=Cc1ccc(C(=O)Oc2ccc(OCCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(5,5,5-trifluoropentoxy)phenyl] 4-[3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate?
The InChIKey is KRLXXOBSGURUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N2O4/c1-22-29(24-9-11-26(38)12-10-24)17-18-30(39)32(22)31(40)19-6-23-4-7-25(8-5-23)33(41)43-28-15-13-27(14-16-28)42-21-3-2-20-34(35,36)37/h4-19H,2-3,20-21,38-39H2,1H3.
What are the key properties of [4-(5,5,5-trifluoropentoxy)phenyl] 4-[3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate?
[4-(5,5,5-trifluoropentoxy)phenyl] 4-[3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate has a molecular weight of 588.63 g/mol, XLogP of 8.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,5,5-trifluoropentoxy)phenyl] 4-[3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 140563183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).