[4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate

C28H27F3N2O5 — CID 175184893

IUPAC[4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESCCOC(=O)C(=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)c1cc(N)ccc1N
InChIInChI=1S/C28H27F3N2O5/c1-2-36-27(35)24(23-17-20(32)8-13-25(23)33)16-18-4-9-22(10-5-18)38-26(34)19-6-11-21(12-7-19)37-15-3-14-28(29,30)31/h4-13,16-17H,2-3,14-15,32-33H2,1H3
InChIKeyNDXJAVOGIFDSNW-UHFFFAOYSA-N
MW528.53 g/mol
LogP5.90
Rot. Bonds10

About [4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate

[4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 175184893) has the molecular formula C28H27F3N2O5 and a molecular weight of 528.53 g/mol. Its IUPAC name is [4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

Compound Name[4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
PubChem CID175184893
Molecular FormulaC28H27F3N2O5
Molecular Weight528.53 g/mol
Exact Mass528.19
IUPAC Name[4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESCCOC(=O)C(=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)c1cc(N)ccc1N
InChIInChI=1S/C28H27F3N2O5/c1-2-36-27(35)24(23-17-20(32)8-13-25(23)33)16-18-4-9-22(10-5-18)38-26(34)19-6-11-21(12-7-19)37-15-3-14-28(29,30)31/h4-13,16-17H,2-3,14-15,32-33H2,1H3
InChIKeyNDXJAVOGIFDSNW-UHFFFAOYSA-N
XLogP5.90
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(2,4-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
CID 175181208
[4-(2,2,2-trifluoroethoxy)phenyl] 4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 175184030
[4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 142716757
[4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate
CID 175178360
(2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid
CID 67078181
(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
CID 59850427
2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66823415
4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 66822861
[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate
CID 142696029
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
[4-[(E)-3-iodo-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 155479567
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The IUPAC name of [4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (CID 175184893) is [4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.
What is the SMILES notation for [4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The canonical SMILES for [4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is CCOC(=O)C(=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)c1cc(N)ccc1N.
What is the InChIKey of [4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is NDXJAVOGIFDSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O5/c1-2-36-27(35)24(23-17-20(32)8-13-25(23)33)16-18-4-9-22(10-5-18)38-26(34)19-6-11-21(12-7-19)37-15-3-14-28(29,30)31/h4-13,16-17H,2-3,14-15,32-33H2,1H3.
What are the key properties of [4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
[4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 528.53 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 175184893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).