(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid

C25H20F4N2O5 — CID 87168913

IUPAC(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESNc1cc(N)cc(C/C(=C\c2ccc(OC(=O)c3ccc(OC(F)(F)C(F)F)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C25H20F4N2O5/c26-24(27)25(28,29)36-21-7-3-16(4-8-21)23(34)35-20-5-1-14(2-6-20)9-17(22(32)33)10-15-11-18(30)13-19(31)12-15/h1-9,11-13,24H,10,30-31H2,(H,32,33)/b17-9+
InChIKeyAGYQGVJQZSCURQ-RQZCQDPDSA-N
MW504.44 g/mol
LogP5.02
Rot. Bonds9

About (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid

(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid (PubChem CID 87168913) has the molecular formula C25H20F4N2O5 and a molecular weight of 504.44 g/mol. Its IUPAC name is (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
PubChem CID87168913
Molecular FormulaC25H20F4N2O5
Molecular Weight504.44 g/mol
Exact Mass504.13
IUPAC Name(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESNc1cc(N)cc(C/C(=C\c2ccc(OC(=O)c3ccc(OC(F)(F)C(F)F)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C25H20F4N2O5/c26-24(27)25(28,29)36-21-7-3-16(4-8-21)23(34)35-20-5-1-14(2-6-20)9-17(22(32)33)10-15-11-18(30)13-19(31)12-15/h1-9,11-13,24H,10,30-31H2,(H,32,33)/b17-9+
InChIKeyAGYQGVJQZSCURQ-RQZCQDPDSA-N
XLogP5.02
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87168851
2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66823415
(2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 66822956
2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 173022254
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 76720969
[4-[2-(3,5-diaminophenyl)-3-hexoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 175176492
5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid
CID 66822885
4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 66822861
[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
4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 173022218
[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-(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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid (CID 87168913) is (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid is Nc1cc(N)cc(C/C(=C\c2ccc(OC(=O)c3ccc(OC(F)(F)C(F)F)cc3)cc2)C(=O)O)c1.
What is the InChIKey of (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The InChIKey is AGYQGVJQZSCURQ-RQZCQDPDSA-N. The full InChI is InChI=1S/C25H20F4N2O5/c26-24(27)25(28,29)36-21-7-3-16(4-8-21)23(34)35-20-5-1-14(2-6-20)9-17(22(32)33)10-15-11-18(30)13-19(31)12-15/h1-9,11-13,24H,10,30-31H2,(H,32,33)/b17-9+.
What are the key properties of (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid has a molecular weight of 504.44 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 87168913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).