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

C24H18F3NO4 — CID 22148429

IUPAC(E)-2-benzamido-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H18F3NO4/c25-24(26,27)19-10-6-17(7-11-19)15-32-20-12-8-16(9-13-20)14-21(23(30)31)28-22(29)18-4-2-1-3-5-18/h1-14H,15H2,(H,28,29)(H,30,31)/b21-14+
InChIKeyHWIGWBYNFHFFGQ-KGENOOAVSA-N
MW441.41 g/mol
LogP5.14
Rot. Bonds7

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

(E)-2-benzamido-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid (PubChem CID 22148429) has the molecular formula C24H18F3NO4 and a molecular weight of 441.41 g/mol. Its IUPAC name is (E)-2-benzamido-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
PubChem CID22148429
Molecular FormulaC24H18F3NO4
Molecular Weight441.41 g/mol
Exact Mass441.12
IUPAC Name(E)-2-benzamido-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H18F3NO4/c25-24(26,27)19-10-6-17(7-11-19)15-32-20-12-8-16(9-13-20)14-21(23(30)31)28-22(29)18-4-2-1-3-5-18/h1-14H,15H2,(H,28,29)(H,30,31)/b21-14+
InChIKeyHWIGWBYNFHFFGQ-KGENOOAVSA-N
XLogP5.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.14
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

2-benzamido-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768878
(E)-2-benzamido-3-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210666
2-benzamido-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768923
(E)-2-benzamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 22148195
2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4772674
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769102
N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190702
4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
CID 54712783
azane;(Z)-2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177562
2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid
CID 4769146

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid (CID 22148429) is (E)-2-benzamido-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid is O=C(O)/C(=C\c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)NC(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzamido-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid?
The InChIKey is HWIGWBYNFHFFGQ-KGENOOAVSA-N. The full InChI is InChI=1S/C24H18F3NO4/c25-24(26,27)19-10-6-17(7-11-19)15-32-20-12-8-16(9-13-20)14-21(23(30)31)28-22(29)18-4-2-1-3-5-18/h1-14H,15H2,(H,28,29)(H,30,31)/b21-14+.
What are the key properties of (E)-2-benzamido-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid?
(E)-2-benzamido-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid has a molecular weight of 441.41 g/mol, XLogP of 5.14, 7 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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22148429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).