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

C25H20F4N2O5 — CID 76720969

IUPAC[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
SMILESNc1cc(N)cc(COC(=O)C=Cc2ccc(OC(=O)c3ccc(OC(F)(F)C(F)F)cc3)cc2)c1
InChIInChI=1S/C25H20F4N2O5/c26-24(27)25(28,29)36-21-8-4-17(5-9-21)23(33)35-20-6-1-15(2-7-20)3-10-22(32)34-14-16-11-18(30)13-19(31)12-16/h1-13,24H,14,30-31H2
InChIKeyVYSVSGYBTYUCPG-UHFFFAOYSA-N
MW504.44 g/mol
LogP5.06
Rot. Bonds9

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

[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate (PubChem CID 76720969) has the molecular formula C25H20F4N2O5 and a molecular weight of 504.44 g/mol. Its IUPAC name is [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate.

Molecular Properties

Compound Name[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
PubChem CID76720969
Molecular FormulaC25H20F4N2O5
Molecular Weight504.44 g/mol
Exact Mass504.13
IUPAC Name[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
SMILESNc1cc(N)cc(COC(=O)C=Cc2ccc(OC(=O)c3ccc(OC(F)(F)C(F)F)cc3)cc2)c1
InChIInChI=1S/C25H20F4N2O5/c26-24(27)25(28,29)36-21-8-4-17(5-9-21)23(33)35-20-6-1-15(2-7-20)3-10-22(32)34-14-16-11-18(30)13-19(31)12-16/h1-13,24H,14,30-31H2
InChIKeyVYSVSGYBTYUCPG-UHFFFAOYSA-N
XLogP5.06
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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
[4-[(E)-3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 87342591
[4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
CID 87169078
[4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 90381568
3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 91006163
(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87168913
[4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
CID 87168868
[4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
CID 87169077
6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 66823018
[4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate
CID 77222106
2-[3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 66823302
2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 66823301

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate?
The IUPAC name of [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate (CID 76720969) is [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate.
What is the SMILES notation for [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate?
The canonical SMILES for [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate is Nc1cc(N)cc(COC(=O)C=Cc2ccc(OC(=O)c3ccc(OC(F)(F)C(F)F)cc3)cc2)c1.
What is the InChIKey of [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate?
The InChIKey is VYSVSGYBTYUCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O5/c26-24(27)25(28,29)36-21-8-4-17(5-9-21)23(33)35-20-6-1-15(2-7-20)3-10-22(32)34-14-16-11-18(30)13-19(31)12-16/h1-13,24H,14,30-31H2.
What are the key properties of [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate?
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate has a molecular weight of 504.44 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate is sourced from PubChem (CID 76720969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).