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

C33H29F3N2O4 — CID 142696029

IUPAC[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate
SMILESCc1c(-c2ccc(N)cc2)ccc(N)c1C(=O)/C=C/c1ccc(C(=O)Oc2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C33H29F3N2O4/c1-21-28(23-8-10-25(37)11-9-23)16-17-29(38)31(21)30(39)18-5-22-3-6-24(7-4-22)32(40)42-27-14-12-26(13-15-27)41-20-2-19-33(34,35)36/h3-18H,2,19-20,37-38H2,1H3/b18-5+
InChIKeyRHWHZFUEPNGMKT-BLLMUTORSA-N
MW574.60 g/mol
LogP7.66
Rot. Bonds10

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

[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate (PubChem CID 142696029) has the molecular formula C33H29F3N2O4 and a molecular weight of 574.60 g/mol. Its IUPAC name is [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate
PubChem CID142696029
Molecular FormulaC33H29F3N2O4
Molecular Weight574.60 g/mol
Exact Mass574.21
IUPAC Name[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate
SMILESCc1c(-c2ccc(N)cc2)ccc(N)c1C(=O)/C=C/c1ccc(C(=O)Oc2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C33H29F3N2O4/c1-21-28(23-8-10-25(37)11-9-23)16-17-29(38)31(21)30(39)18-5-22-3-6-24(7-4-22)32(40)42-27-14-12-26(13-15-27)41-20-2-19-33(34,35)36/h3-18H,2,19-20,37-38H2,1H3/b18-5+
InChIKeyRHWHZFUEPNGMKT-BLLMUTORSA-N
XLogP7.66
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 57.66
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

[4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 142696030
[4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2,2,2-trifluoroethoxy)benzoate
CID 142696039
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
[4-[(E)-3-[5-amino-2-[4-amino-2-[(E)-3-[3-methoxy-4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(5,5,5-trifluoropentoxy)benzoate;4-(4-aminophenyl)-3-methylaniline
CID 161214538
[4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 142716757
[4-[(E)-3-iodo-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 155479567
(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
CID 59850427
[4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 175184893
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873
[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
CID 87168753
[4-[(E)-3-oxo-3-(2-phenylethoxy)prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 163559377
[4-[(E)-3-[[5-amino-2-[4-nitroso-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 162561212

Frequently Asked Questions

What is the IUPAC name of [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate (CID 142696029) is [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate is Cc1c(-c2ccc(N)cc2)ccc(N)c1C(=O)/C=C/c1ccc(C(=O)Oc2ccc(OCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate?
The InChIKey is RHWHZFUEPNGMKT-BLLMUTORSA-N. The full InChI is InChI=1S/C33H29F3N2O4/c1-21-28(23-8-10-25(37)11-9-23)16-17-29(38)31(21)30(39)18-5-22-3-6-24(7-4-22)32(40)42-27-14-12-26(13-15-27)41-20-2-19-33(34,35)36/h3-18H,2,19-20,37-38H2,1H3/b18-5+.
What are the key properties of [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate?
[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate has a molecular weight of 574.60 g/mol, XLogP of 7.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 142696029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).