[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate

C55H48F6N2O10 — CID 58307878

IUPAC[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate
SMILESNc1ccc(CC(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCC(F)(F)F)cc3)cc2)(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCC(F)(F)F)cc3)cc2)Cc2ccc(N)cc2)cc1
InChIInChI=1S/C55H48F6N2O10/c56-54(57,58)29-31-68-45-23-11-41(12-24-45)51(66)72-47-19-5-37(6-20-47)9-27-49(64)70-35-53(33-39-1-15-43(62)16-2-39,34-40-3-17-44(63)18-4-40)36-71-50(65)28-10-38-7-21-48(22-8-38)73-52(67)42-13-25-46(26-14-42)69-32-30-55(59,60)61/h1-28H,29-36,62-63H2/b27-9+,28-10+
InChIKeyJYCNYIYPJVEMOZ-YEBYOEETSA-N
MW1010.98 g/mol
LogP11.24
Rot. Bonds22

About [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate

[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate (PubChem CID 58307878) has the molecular formula C55H48F6N2O10 and a molecular weight of 1010.98 g/mol. Its IUPAC name is [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate
PubChem CID58307878
Molecular FormulaC55H48F6N2O10
Molecular Weight1010.98 g/mol
Exact Mass1010.32
IUPAC Name[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate
SMILESNc1ccc(CC(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCC(F)(F)F)cc3)cc2)(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCC(F)(F)F)cc3)cc2)Cc2ccc(N)cc2)cc1
InChIInChI=1S/C55H48F6N2O10/c56-54(57,58)29-31-68-45-23-11-41(12-24-45)51(66)72-47-19-5-37(6-20-47)9-27-49(64)70-35-53(33-39-1-15-43(62)16-2-39,34-40-3-17-44(63)18-4-40)36-71-50(65)28-10-38-7-21-48(22-8-38)73-52(67)42-13-25-46(26-14-42)69-32-30-55(59,60)61/h1-28H,29-36,62-63H2/b27-9+,28-10+
InChIKeyJYCNYIYPJVEMOZ-YEBYOEETSA-N
XLogP11.24
TPSA175.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.98
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', '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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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate?
The IUPAC name of [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate (CID 58307878) is [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate?
The canonical SMILES for [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate is Nc1ccc(CC(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCC(F)(F)F)cc3)cc2)(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCC(F)(F)F)cc3)cc2)Cc2ccc(N)cc2)cc1.
What is the InChIKey of [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate?
The InChIKey is JYCNYIYPJVEMOZ-YEBYOEETSA-N. The full InChI is InChI=1S/C55H48F6N2O10/c56-54(57,58)29-31-68-45-23-11-41(12-24-45)51(66)72-47-19-5-37(6-20-47)9-27-49(64)70-35-53(33-39-1-15-43(62)16-2-39,34-40-3-17-44(63)18-4-40)36-71-50(65)28-10-38-7-21-48(22-8-38)73-52(67)42-13-25-46(26-14-42)69-32-30-55(59,60)61/h1-28H,29-36,62-63H2/b27-9+,28-10+.
What are the key properties of [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate?
[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate has a molecular weight of 1010.98 g/mol, XLogP of 11.24, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate is sourced from PubChem (CID 58307878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).