[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

C49H36F6N2O10 — CID 173044504

IUPAC[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
SMILESCOc1cc(C(=O)Oc2ccc(C=CC(=O)c3cc(N)ccc3-c3ccc(N)c(C)c3C(=O)C=Cc3ccc(OC(=O)c4ccc(OC(F)(F)F)c(OC)c4)cc3)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C49H36F6N2O10/c1-27-38(57)19-18-36(45(27)40(59)21-9-29-6-15-34(16-7-29)65-47(61)31-11-23-42(44(25-31)63-3)67-49(53,54)55)35-17-12-32(56)26-37(35)39(58)20-8-28-4-13-33(14-5-28)64-46(60)30-10-22-41(43(24-30)62-2)66-48(50,51)52/h4-26H,56-57H2,1-3H3
InChIKeyIVFNHIUWOWYHAC-UHFFFAOYSA-N
MW926.82 g/mol
LogP10.87
Rot. Bonds15

About [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

[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 (PubChem CID 173044504) has the molecular formula C49H36F6N2O10 and a molecular weight of 926.82 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID173044504
Molecular FormulaC49H36F6N2O10
Molecular Weight926.82 g/mol
Exact Mass926.23
IUPAC Name[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
SMILESCOc1cc(C(=O)Oc2ccc(C=CC(=O)c3cc(N)ccc3-c3ccc(N)c(C)c3C(=O)C=Cc3ccc(OC(=O)c4ccc(OC(F)(F)F)c(OC)c4)cc3)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C49H36F6N2O10/c1-27-38(57)19-18-36(45(27)40(59)21-9-29-6-15-34(16-7-29)65-47(61)31-11-23-42(44(25-31)63-3)67-49(53,54)55)35-17-12-32(56)26-37(35)39(58)20-8-28-4-13-33(14-5-28)64-46(60)30-10-22-41(43(24-30)62-2)66-48(50,51)52/h4-26H,56-57H2,1-3H3
InChIKeyIVFNHIUWOWYHAC-UHFFFAOYSA-N
XLogP10.87
TPSA175.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.82
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

[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-[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-[(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
[4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate
CID 175176633
3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 173076265
[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate
CID 142696029
3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70242776
[4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91029086
[4-[2-(2,4-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
CID 175181208
[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 7710037
[4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
CID 87169081

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(C(=O)Oc2ccc(C=CC(=O)c3cc(N)ccc3-c3ccc(N)c(C)c3C(=O)C=Cc3ccc(OC(=O)c4ccc(OC(F)(F)F)c(OC)c4)cc3)cc2)ccc1OC(F)(F)F.
What is the InChIKey of [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?
The InChIKey is IVFNHIUWOWYHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36F6N2O10/c1-27-38(57)19-18-36(45(27)40(59)21-9-29-6-15-34(16-7-29)65-47(61)31-11-23-42(44(25-31)63-3)67-49(53,54)55)35-17-12-32(56)26-37(35)39(58)20-8-28-4-13-33(14-5-28)64-46(60)30-10-22-41(43(24-30)62-2)66-48(50,51)52/h4-26H,56-57H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 926.82 g/mol, XLogP of 10.87, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 173044504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).