5-chloro-2-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid

C18H13ClF3NO3 — CID 23292269

IUPAC5-chloro-2-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccccc1C(F)(F)F)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C18H13ClF3NO3/c1-10(8-11-4-2-3-5-14(11)18(20,21)22)16(24)23-15-7-6-12(19)9-13(15)17(25)26/h2-9H,1H3,(H,23,24)(H,25,26)/b10-8+
InChIKeyMKMJMGYQIBJGDL-CSKARUKUSA-N
MW383.75 g/mol
LogP5.10
Rot. Bonds4

About 5-chloro-2-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid

5-chloro-2-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 23292269) has the molecular formula C18H13ClF3NO3 and a molecular weight of 383.75 g/mol. Its IUPAC name is 5-chloro-2-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID23292269
Molecular FormulaC18H13ClF3NO3
Molecular Weight383.75 g/mol
Exact Mass383.05
IUPAC Name5-chloro-2-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccccc1C(F)(F)F)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C18H13ClF3NO3/c1-10(8-11-4-2-3-5-14(11)18(20,21)22)16(24)23-15-7-6-12(19)9-13(15)17(25)26/h2-9H,1H3,(H,23,24)(H,25,26)/b10-8+
InChIKeyMKMJMGYQIBJGDL-CSKARUKUSA-N
XLogP5.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.75
LogP ≤ 55.10
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 5-chloro-2-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid (CID 23292269) is 5-chloro-2-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid is C/C(=C\c1ccccc1C(F)(F)F)C(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is MKMJMGYQIBJGDL-CSKARUKUSA-N. The full InChI is InChI=1S/C18H13ClF3NO3/c1-10(8-11-4-2-3-5-14(11)18(20,21)22)16(24)23-15-7-6-12(19)9-13(15)17(25)26/h2-9H,1H3,(H,23,24)(H,25,26)/b10-8+.
What are the key properties of 5-chloro-2-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
5-chloro-2-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 383.75 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 23292269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).