[4-(trifluoromethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate

C47H32F6N2O8 — CID 87168854

IUPAC[4-(trifluoromethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate
SMILESCc1c(N)ccc(-c2ccc(N)cc2C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)c1C(=O)/C=C/c1ccc(C(=O)Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C47H32F6N2O8/c1-27-40(55)23-22-38(43(27)42(57)25-7-29-4-10-31(11-5-29)45(59)61-34-15-19-36(20-16-34)63-47(51,52)53)37-21-12-32(54)26-39(37)41(56)24-6-28-2-8-30(9-3-28)44(58)60-33-13-17-35(18-14-33)62-46(48,49)50/h2-26H,54-55H2,1H3/b24-6+,25-7+
InChIKeyNVELANBTJXNRPL-JEBRHKJWSA-N
MW866.77 g/mol
LogP10.85
Rot. Bonds13

About [4-(trifluoromethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate

[4-(trifluoromethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate (PubChem CID 87168854) has the molecular formula C47H32F6N2O8 and a molecular weight of 866.77 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate
PubChem CID87168854
Molecular FormulaC47H32F6N2O8
Molecular Weight866.77 g/mol
Exact Mass866.21
IUPAC Name[4-(trifluoromethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate
SMILESCc1c(N)ccc(-c2ccc(N)cc2C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)c1C(=O)/C=C/c1ccc(C(=O)Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C47H32F6N2O8/c1-27-40(55)23-22-38(43(27)42(57)25-7-29-4-10-31(11-5-29)45(59)61-34-15-19-36(20-16-34)63-47(51,52)53)37-21-12-32(54)26-39(37)41(56)24-6-28-2-8-30(9-3-28)44(58)60-33-13-17-35(18-14-33)62-46(48,49)50/h2-26H,54-55H2,1H3/b24-6+,25-7+
InChIKeyNVELANBTJXNRPL-JEBRHKJWSA-N
XLogP10.85
TPSA157.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.77
LogP ≤ 510.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate (CID 87168854) is [4-(trifluoromethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate is Cc1c(N)ccc(-c2ccc(N)cc2C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)c1C(=O)/C=C/c1ccc(C(=O)Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate?
The InChIKey is NVELANBTJXNRPL-JEBRHKJWSA-N. The full InChI is InChI=1S/C47H32F6N2O8/c1-27-40(55)23-22-38(43(27)42(57)25-7-29-4-10-31(11-5-29)45(59)61-34-15-19-36(20-16-34)63-47(51,52)53)37-21-12-32(54)26-39(37)41(56)24-6-28-2-8-30(9-3-28)44(58)60-33-13-17-35(18-14-33)62-46(48,49)50/h2-26H,54-55H2,1H3/b24-6+,25-7+.
What are the key properties of [4-(trifluoromethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate?
[4-(trifluoromethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate has a molecular weight of 866.77 g/mol, XLogP of 10.85, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 87168854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).