[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate

C29H26F3N3O5 — CID 123151835

IUPAC[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate
SMILESN#CCCCOc1ccc(C(=O)Oc2ccc(C=CC(=O)OCCc3ccc(N)cc3N)cc2)cc1C(F)(F)F
InChIInChI=1S/C29H26F3N3O5/c30-29(31,32)24-17-21(7-11-26(24)38-15-2-1-14-33)28(37)40-23-9-3-19(4-10-23)5-12-27(36)39-16-13-20-6-8-22(34)18-25(20)35/h3-12,17-18H,1-2,13,15-16,34-35H2
InChIKeyBFVRKSIUXIJWSO-UHFFFAOYSA-N
MW553.54 g/mol
LogP5.57
Rot. Bonds11

About [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate

[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate (PubChem CID 123151835) has the molecular formula C29H26F3N3O5 and a molecular weight of 553.54 g/mol. Its IUPAC name is [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate
PubChem CID123151835
Molecular FormulaC29H26F3N3O5
Molecular Weight553.54 g/mol
Exact Mass553.18
IUPAC Name[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate
SMILESN#CCCCOc1ccc(C(=O)Oc2ccc(C=CC(=O)OCCc3ccc(N)cc3N)cc2)cc1C(F)(F)F
InChIInChI=1S/C29H26F3N3O5/c30-29(31,32)24-17-21(7-11-26(24)38-15-2-1-14-33)28(37)40-23-9-3-19(4-10-23)5-12-27(36)39-16-13-20-6-8-22(34)18-25(20)35/h3-12,17-18H,1-2,13,15-16,34-35H2
InChIKeyBFVRKSIUXIJWSO-UHFFFAOYSA-N
XLogP5.57
TPSA137.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate
CID 77222393
[4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 90829089
[4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate
CID 90373399
[4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91029086
[4-[(E)-3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 87342591
[4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 90381568
[4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 86732655
[4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate
CID 77222106
2-(2,4-diaminophenyl)ethyl (E)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enoate
CID 144577600
[4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 142716757
[4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91586683
5-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentyl 3,5-diaminobenzoate
CID 66823249

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate?
The IUPAC name of [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate (CID 123151835) is [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate?
The canonical SMILES for [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate is N#CCCCOc1ccc(C(=O)Oc2ccc(C=CC(=O)OCCc3ccc(N)cc3N)cc2)cc1C(F)(F)F.
What is the InChIKey of [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate?
The InChIKey is BFVRKSIUXIJWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O5/c30-29(31,32)24-17-21(7-11-26(24)38-15-2-1-14-33)28(37)40-23-9-3-19(4-10-23)5-12-27(36)39-16-13-20-6-8-22(34)18-25(20)35/h3-12,17-18H,1-2,13,15-16,34-35H2.
What are the key properties of [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate?
[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate has a molecular weight of 553.54 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 123151835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).