(Z)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid

C23H16F3NO4 — CID 58631847

IUPAC(Z)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2)c(C(F)(F)F)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H16F3NO4/c24-23(25,26)18-13-15(11-12-20(18)31-17-9-5-2-6-10-17)14-19(22(29)30)27-21(28)16-7-3-1-4-8-16/h1-14H,(H,27,28)(H,29,30)/b19-14-
InChIKeyALRMJIVIKIUIGL-RGEXLXHISA-N
MW427.38 g/mol
LogP5.35
Rot. Bonds6

About (Z)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid

(Z)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 58631847) has the molecular formula C23H16F3NO4 and a molecular weight of 427.38 g/mol. Its IUPAC name is (Z)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID58631847
Molecular FormulaC23H16F3NO4
Molecular Weight427.38 g/mol
Exact Mass427.10
IUPAC Name(Z)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2)c(C(F)(F)F)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H16F3NO4/c24-23(25,26)18-13-15(11-12-20(18)31-17-9-5-2-6-10-17)14-19(22(29)30)27-21(28)16-7-3-1-4-8-16/h1-14H,(H,27,28)(H,29,30)/b19-14-
InChIKeyALRMJIVIKIUIGL-RGEXLXHISA-N
XLogP5.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 58631847) is (Z)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C(=C/c1ccc(Oc2ccccc2)c(C(F)(F)F)c1)NC(=O)c1ccccc1.
What is the InChIKey of (Z)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is ALRMJIVIKIUIGL-RGEXLXHISA-N. The full InChI is InChI=1S/C23H16F3NO4/c24-23(25,26)18-13-15(11-12-20(18)31-17-9-5-2-6-10-17)14-19(22(29)30)27-21(28)16-7-3-1-4-8-16/h1-14H,(H,27,28)(H,29,30)/b19-14-.
What are the key properties of (Z)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
(Z)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 427.38 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 58631847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).