[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

C70H66F6N4O10 — CID 161214538

IUPAC[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
SMILESCOc1cc(/C=C/C(=O)c2cc(N)ccc2-c2ccc(N)c(C)c2C(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCCC(F)(F)F)cc3)c(OC)c2)ccc1OC(=O)c1ccc(OCCCCC(F)(F)F)cc1.Cc1cc(N)ccc1-c1ccc(N)cc1
InChIInChI=1S/C57H52F6N2O10.C13H14N2/c1-35-46(65)23-22-44(53(35)48(67)25-9-37-11-27-50(52(33-37)71-3)75-55(69)39-14-19-42(20-15-39)73-31-7-5-29-57(61,62)63)43-21-16-40(64)34-45(43)47(66)24-8-36-10-26-49(51(32-36)70-2)74-54(68)38-12-17-41(18-13-38)72-30-6-4-28-56(58,59)60;1-9-8-12(15)6-7-13(9)10-2-4-11(14)5-3-10/h8-27,32-34H,4-7,28-31,64-65H2,1-3H3;2-8H,14-15H2,1H3/b24-8+,25-9+;
InChIKeyUWRHXWGETVMJNX-GALFIJBBSA-N
MW1237.30 g/mol
LogP16.12
Rot. Bonds24

About [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

[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 (PubChem CID 161214538) has the molecular formula C70H66F6N4O10 and a molecular weight of 1237.30 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID161214538
Molecular FormulaC70H66F6N4O10
Molecular Weight1237.30 g/mol
Exact Mass1236.47
IUPAC Name[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
SMILESCOc1cc(/C=C/C(=O)c2cc(N)ccc2-c2ccc(N)c(C)c2C(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCCC(F)(F)F)cc3)c(OC)c2)ccc1OC(=O)c1ccc(OCCCCC(F)(F)F)cc1.Cc1cc(N)ccc1-c1ccc(N)cc1
InChIInChI=1S/C57H52F6N2O10.C13H14N2/c1-35-46(65)23-22-44(53(35)48(67)25-9-37-11-27-50(52(33-37)71-3)75-55(69)39-14-19-42(20-15-39)73-31-7-5-29-57(61,62)63)43-21-16-40(64)34-45(43)47(66)24-8-36-10-26-49(51(32-36)70-2)74-54(68)38-12-17-41(18-13-38)72-30-6-4-28-56(58,59)60;1-9-8-12(15)6-7-13(9)10-2-4-11(14)5-3-10/h8-27,32-34H,4-7,28-31,64-65H2,1-3H3;2-8H,14-15H2,1H3/b24-8+,25-9+;
InChIKeyUWRHXWGETVMJNX-GALFIJBBSA-N
XLogP16.12
TPSA227.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.30
LogP ≤ 516.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

Analyze [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 with MolForge

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Related Compounds

[4-[3-[5-amino-2-[4-amino-2-[3-[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 173022297
[4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2,2,2-trifluoroethoxy)benzoate
CID 142696039
[4-[3-[5-amino-2-[4-amino-2-[3-[4-[3-methoxy-4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(trifluoromethoxy)benzoate
CID 173044504
[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate
CID 142696029
[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-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate
CID 102109066
(2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid
CID 87168505
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate
CID 146228651
[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6124128
[2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate
CID 146600292
[4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 175184893
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 4-[6-(2,2-dimethylbutanoyloxy)hexoxy]benzoate
CID 54378502

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(/C=C/C(=O)c2cc(N)ccc2-c2ccc(N)c(C)c2C(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCCC(F)(F)F)cc3)c(OC)c2)ccc1OC(=O)c1ccc(OCCCCC(F)(F)F)cc1.Cc1cc(N)ccc1-c1ccc(N)cc1.
What is the InChIKey of [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?
The InChIKey is UWRHXWGETVMJNX-GALFIJBBSA-N. The full InChI is InChI=1S/C57H52F6N2O10.C13H14N2/c1-35-46(65)23-22-44(53(35)48(67)25-9-37-11-27-50(52(33-37)71-3)75-55(69)39-14-19-42(20-15-39)73-31-7-5-29-57(61,62)63)43-21-16-40(64)34-45(43)47(66)24-8-36-10-26-49(51(32-36)70-2)74-54(68)38-12-17-41(18-13-38)72-30-6-4-28-56(58,59)60;1-9-8-12(15)6-7-13(9)10-2-4-11(14)5-3-10/h8-27,32-34H,4-7,28-31,64-65H2,1-3H3;2-8H,14-15H2,1H3/b24-8+,25-9+;.
What are the key properties of [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?
[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 has a molecular weight of 1237.30 g/mol, XLogP of 16.12, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 161214538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).