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

C23H16F3NO4 — CID 22148372

IUPAC(E)-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-XMHGGMMESA-N
MW427.38 g/mol
LogP5.35
Rot. Bonds6

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

(E)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 22148372) has the molecular formula C23H16F3NO4 and a molecular weight of 427.38 g/mol. Its IUPAC name is (E)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID22148372
Molecular FormulaC23H16F3NO4
Molecular Weight427.38 g/mol
Exact Mass427.10
IUPAC Name(E)-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-XMHGGMMESA-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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Related Compounds

(2Z)-2-(Benzoylamino)-3-(4-(2-bromophenoxy)phenyl)acrylic acid
CID 657131
3-Benzamidocoumarin
CID 252608
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoic acid
CID 5279449
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid
CID 5279450
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-fluorobenzoyl)amino]prop-2-enoic acid
CID 5279453
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2,4-difluorobenzoyl)amino]prop-2-enoic acid
CID 5279454
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3,4-difluorobenzoyl)amino]prop-2-enoic acid
CID 5279455
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
CID 5279456
N-(7-hydroxy-2-oxo-2H-chromen-3-yl)benzamide
CID 5524061
4-fluoro-N-(7-hydroxy-2-oxo-2H-chromen-3-yl)benzamide
CID 5701731
(Z)-2-benzamido-3-[4-(2-chlorophenoxy)phenyl]prop-2-enoic acid
CID 6480702
(Z)-2-benzamido-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
CID 6480706

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 22148372) is (E)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-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 (E)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is ALRMJIVIKIUIGL-XMHGGMMESA-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 (E)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-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 (E)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22148372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).