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

C26H23F3N2O6 — CID 77222227

IUPAC[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
SMILESCOc1cc(C=CC(=O)OCCc2cc(N)cc(N)c2)ccc1OC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H23F3N2O6/c1-34-23-14-16(3-9-24(32)35-11-10-17-12-19(30)15-20(31)13-17)2-8-22(23)36-25(33)18-4-6-21(7-5-18)37-26(27,28)29/h2-9,12-15H,10-11,30-31H2,1H3
InChIKeyYUTGRGUBPFSOIA-UHFFFAOYSA-N
MW516.47 g/mol
LogP4.78
Rot. Bonds9

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

[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate (PubChem CID 77222227) has the molecular formula C26H23F3N2O6 and a molecular weight of 516.47 g/mol. Its IUPAC name is [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
PubChem CID77222227
Molecular FormulaC26H23F3N2O6
Molecular Weight516.47 g/mol
Exact Mass516.15
IUPAC Name[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
SMILESCOc1cc(C=CC(=O)OCCc2cc(N)cc(N)c2)ccc1OC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H23F3N2O6/c1-34-23-14-16(3-9-24(32)35-11-10-17-12-19(30)15-20(31)13-17)2-8-22(23)36-25(33)18-4-6-21(7-5-18)37-26(27,28)29/h2-9,12-15H,10-11,30-31H2,1H3
InChIKeyYUTGRGUBPFSOIA-UHFFFAOYSA-N
XLogP4.78
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 87260394
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339
4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid
CID 66823162
[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 142696040
[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 87168828
(E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87420797
3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 150325505
6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 66823018
[4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91029086
2-(3,5-diaminophenyl)ethyl (E)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enoate
CID 144577579
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 76720969
[4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate
CID 77222106

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate (CID 77222227) is [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate is COc1cc(C=CC(=O)OCCc2cc(N)cc(N)c2)ccc1OC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is YUTGRGUBPFSOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O6/c1-34-23-14-16(3-9-24(32)35-11-10-17-12-19(30)15-20(31)13-17)2-8-22(23)36-25(33)18-4-6-21(7-5-18)37-26(27,28)29/h2-9,12-15H,10-11,30-31H2,1H3.
What are the key properties of [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate?
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 516.47 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 77222227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).