4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid;3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoic acid

C25H22F7NO8 — CID 157286058

IUPAC4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid;3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoic acid
SMILESCOc1cc(C=CC(=O)Nc2cccc(C(=O)O)c2)cc(OC)c1OC.O=C(O)C=CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H19NO6.C6H3F7O2/c1-24-15-9-12(10-16(25-2)18(15)26-3)7-8-17(21)20-14-6-4-5-13(11-14)19(22)23;7-4(5(8,9)10,6(11,12)13)2-1-3(14)15/h4-11H,1-3H3,(H,20,21)(H,22,23);1-2H,(H,14,15)
InChIKeyBAGATSOFLGPOAF-UHFFFAOYSA-N
MW597.44 g/mol
LogP5.52
Rot. Bonds9

About 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid;3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoic acid

4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid;3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoic acid (PubChem CID 157286058) has the molecular formula C25H22F7NO8 and a molecular weight of 597.44 g/mol. Its IUPAC name is 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid;3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid;3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoic acid
PubChem CID157286058
Molecular FormulaC25H22F7NO8
Molecular Weight597.44 g/mol
Exact Mass597.12
IUPAC Name4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid;3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoic acid
SMILESCOc1cc(C=CC(=O)Nc2cccc(C(=O)O)c2)cc(OC)c1OC.O=C(O)C=CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H19NO6.C6H3F7O2/c1-24-15-9-12(10-16(25-2)18(15)26-3)7-8-17(21)20-14-6-4-5-13(11-14)19(22)23;7-4(5(8,9)10,6(11,12)13)2-1-3(14)15/h4-11H,1-3H3,(H,20,21)(H,22,23);1-2H,(H,14,15)
InChIKeyBAGATSOFLGPOAF-UHFFFAOYSA-N
XLogP5.52
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.44
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
N-(3-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1320377
3-phenyl-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359677
N-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 716117
3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid
CID 154343618
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359720
(E)-3-(3,4-dihydroxyphenyl)-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359510
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
(E)-3-(3-methoxyphenyl)-N-[3-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359675
(E)-N-(3-ethynylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51330036
N-(4-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78569110
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639

Frequently Asked Questions

What is the IUPAC name of 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid;3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid;3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoic acid (CID 157286058) is 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid;3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid;3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid;3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoic acid is COc1cc(C=CC(=O)Nc2cccc(C(=O)O)c2)cc(OC)c1OC.O=C(O)C=CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid;3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoic acid?
The InChIKey is BAGATSOFLGPOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6.C6H3F7O2/c1-24-15-9-12(10-16(25-2)18(15)26-3)7-8-17(21)20-14-6-4-5-13(11-14)19(22)23;7-4(5(8,9)10,6(11,12)13)2-1-3(14)15/h4-11H,1-3H3,(H,20,21)(H,22,23);1-2H,(H,14,15).
What are the key properties of 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid;3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoic acid?
4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid;3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoic acid has a molecular weight of 597.44 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid;3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 157286058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).