(E)-2-benzamido-3-[3-(2-chlorophenyl)-4-fluorophenyl]prop-2-enoic acid

C22H15ClFNO3 — CID 22148111

IUPAC(E)-2-benzamido-3-[3-(2-chlorophenyl)-4-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(F)c(-c2ccccc2Cl)c1)NC(=O)c1ccccc1
InChIInChI=1S/C22H15ClFNO3/c23-18-9-5-4-8-16(18)17-12-14(10-11-19(17)24)13-20(22(27)28)25-21(26)15-6-2-1-3-7-15/h1-13H,(H,25,26)(H,27,28)/b20-13+
InChIKeyMVLIGFKKPCVYPY-DEDYPNTBSA-N
MW395.82 g/mol
LogP5.00
Rot. Bonds5

About (E)-2-benzamido-3-[3-(2-chlorophenyl)-4-fluorophenyl]prop-2-enoic acid

(E)-2-benzamido-3-[3-(2-chlorophenyl)-4-fluorophenyl]prop-2-enoic acid (PubChem CID 22148111) has the molecular formula C22H15ClFNO3 and a molecular weight of 395.82 g/mol. Its IUPAC name is (E)-2-benzamido-3-[3-(2-chlorophenyl)-4-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[3-(2-chlorophenyl)-4-fluorophenyl]prop-2-enoic acid
PubChem CID22148111
Molecular FormulaC22H15ClFNO3
Molecular Weight395.82 g/mol
Exact Mass395.07
IUPAC Name(E)-2-benzamido-3-[3-(2-chlorophenyl)-4-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(F)c(-c2ccccc2Cl)c1)NC(=O)c1ccccc1
InChIInChI=1S/C22H15ClFNO3/c23-18-9-5-4-8-16(18)17-12-14(10-11-19(17)24)13-20(22(27)28)25-21(26)15-6-2-1-3-7-15/h1-13H,(H,25,26)(H,27,28)/b20-13+
InChIKeyMVLIGFKKPCVYPY-DEDYPNTBSA-N
XLogP5.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.82
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-2-benzamido-3-[3-(2-chlorophenyl)-4-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[3-(2-chlorophenyl)-4-fluorophenyl]prop-2-enoic acid (CID 22148111) is (E)-2-benzamido-3-[3-(2-chlorophenyl)-4-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[3-(2-chlorophenyl)-4-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[3-(2-chlorophenyl)-4-fluorophenyl]prop-2-enoic acid is O=C(O)/C(=C\c1ccc(F)c(-c2ccccc2Cl)c1)NC(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzamido-3-[3-(2-chlorophenyl)-4-fluorophenyl]prop-2-enoic acid?
The InChIKey is MVLIGFKKPCVYPY-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H15ClFNO3/c23-18-9-5-4-8-16(18)17-12-14(10-11-19(17)24)13-20(22(27)28)25-21(26)15-6-2-1-3-7-15/h1-13H,(H,25,26)(H,27,28)/b20-13+.
What are the key properties of (E)-2-benzamido-3-[3-(2-chlorophenyl)-4-fluorophenyl]prop-2-enoic acid?
(E)-2-benzamido-3-[3-(2-chlorophenyl)-4-fluorophenyl]prop-2-enoic acid has a molecular weight of 395.82 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[3-(2-chlorophenyl)-4-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 22148111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).