(E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoic acid

C24H16F3N3O3 — CID 20790998

IUPAC(E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1
InChIInChI=1S/C24H16F3N3O3/c25-24(26,27)18-13-16(11-12-21(32)33)29-23-22(18)19(31)14-20(28-15-7-3-1-4-8-15)30(23)17-9-5-2-6-10-17/h1-14,28H,(H,32,33)/b12-11+
InChIKeyHAZNSPYBZOAYSV-VAWYXSNFSA-N
MW451.40 g/mol
LogP5.25
Rot. Bonds5

About (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoic acid

(E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoic acid (PubChem CID 20790998) has the molecular formula C24H16F3N3O3 and a molecular weight of 451.40 g/mol. Its IUPAC name is (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoic acid
PubChem CID20790998
Molecular FormulaC24H16F3N3O3
Molecular Weight451.40 g/mol
Exact Mass451.11
IUPAC Name(E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1
InChIInChI=1S/C24H16F3N3O3/c25-24(26,27)18-13-16(11-12-21(32)33)29-23-22(18)19(31)14-20(28-15-7-3-1-4-8-15)30(23)17-9-5-2-6-10-17/h1-14,28H,(H,32,33)/b12-11+
InChIKeyHAZNSPYBZOAYSV-VAWYXSNFSA-N
XLogP5.25
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoic acid (CID 20790998) is (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1.
What is the InChIKey of (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoic acid?
The InChIKey is HAZNSPYBZOAYSV-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H16F3N3O3/c25-24(26,27)18-13-16(11-12-21(32)33)29-23-22(18)19(31)14-20(28-15-7-3-1-4-8-15)30(23)17-9-5-2-6-10-17/h1-14,28H,(H,32,33)/b12-11+.
What are the key properties of (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoic acid?
(E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoic acid has a molecular weight of 451.40 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 20790998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).