1-[3-(N-chloroanilino)phenyl]prop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate

C26H23BrClFN2O2 — CID 13106622

IUPAC1-[3-(N-chloroanilino)phenyl]prop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate
SMILESC#CC(OC(=O)C(Nc1ccc(Br)cc1F)C(C)C)c1cccc(N(Cl)c2ccccc2)c1
InChIInChI=1S/C26H23BrClFN2O2/c1-4-24(18-9-8-12-21(15-18)31(28)20-10-6-5-7-11-20)33-26(32)25(17(2)3)30-23-14-13-19(27)16-22(23)29/h1,5-17,24-25,30H,2-3H3
InChIKeyNTHPWLHZJAFLPS-UHFFFAOYSA-N
MW529.84 g/mol
LogP7.23
Rot. Bonds8

About 1-[3-(N-chloroanilino)phenyl]prop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate

1-[3-(N-chloroanilino)phenyl]prop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate (PubChem CID 13106622) has the molecular formula C26H23BrClFN2O2 and a molecular weight of 529.84 g/mol. Its IUPAC name is 1-[3-(N-chloroanilino)phenyl]prop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate.

Molecular Properties

Compound Name1-[3-(N-chloroanilino)phenyl]prop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate
PubChem CID13106622
Molecular FormulaC26H23BrClFN2O2
Molecular Weight529.84 g/mol
Exact Mass528.06
IUPAC Name1-[3-(N-chloroanilino)phenyl]prop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate
SMILESC#CC(OC(=O)C(Nc1ccc(Br)cc1F)C(C)C)c1cccc(N(Cl)c2ccccc2)c1
InChIInChI=1S/C26H23BrClFN2O2/c1-4-24(18-9-8-12-21(15-18)31(28)20-10-6-5-7-11-20)33-26(32)25(17(2)3)30-23-14-13-19(27)16-22(23)29/h1,5-17,24-25,30H,2-3H3
InChIKeyNTHPWLHZJAFLPS-UHFFFAOYSA-N
XLogP7.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.84
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-chloroanilino)phenyl]prop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate?
The IUPAC name of 1-[3-(N-chloroanilino)phenyl]prop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate (CID 13106622) is 1-[3-(N-chloroanilino)phenyl]prop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate.
What is the SMILES notation for 1-[3-(N-chloroanilino)phenyl]prop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate?
The canonical SMILES for 1-[3-(N-chloroanilino)phenyl]prop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate is C#CC(OC(=O)C(Nc1ccc(Br)cc1F)C(C)C)c1cccc(N(Cl)c2ccccc2)c1.
What is the InChIKey of 1-[3-(N-chloroanilino)phenyl]prop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate?
The InChIKey is NTHPWLHZJAFLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClFN2O2/c1-4-24(18-9-8-12-21(15-18)31(28)20-10-6-5-7-11-20)33-26(32)25(17(2)3)30-23-14-13-19(27)16-22(23)29/h1,5-17,24-25,30H,2-3H3.
What are the key properties of 1-[3-(N-chloroanilino)phenyl]prop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate?
1-[3-(N-chloroanilino)phenyl]prop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate has a molecular weight of 529.84 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-chloroanilino)phenyl]prop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate is sourced from PubChem (CID 13106622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).