(E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-fluoroindol-4-yl]prop-2-enoic acid

C25H18Cl3FN2O4 — CID 130306990

IUPAC(E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-fluoroindol-4-yl]prop-2-enoic acid
SMILESCC(C)(C)c1onc(-c2c(Cl)cc(Cl)cc2Cl)c1C(=O)n1cc(F)c2c(/C=C/C(=O)O)cccc21
InChIInChI=1S/C25H18Cl3FN2O4/c1-25(2,3)23-21(22(30-35-23)20-14(27)9-13(26)10-15(20)28)24(34)31-11-16(29)19-12(7-8-18(32)33)5-4-6-17(19)31/h4-11H,1-3H3,(H,32,33)/b8-7+
InChIKeyBOIGZCYRGKILGC-BQYQJAHWSA-N
MW535.79 g/mol
LogP7.48
Rot. Bonds4

About (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-fluoroindol-4-yl]prop-2-enoic acid

(E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-fluoroindol-4-yl]prop-2-enoic acid (PubChem CID 130306990) has the molecular formula C25H18Cl3FN2O4 and a molecular weight of 535.79 g/mol. Its IUPAC name is (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-fluoroindol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-fluoroindol-4-yl]prop-2-enoic acid
PubChem CID130306990
Molecular FormulaC25H18Cl3FN2O4
Molecular Weight535.79 g/mol
Exact Mass534.03
IUPAC Name(E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-fluoroindol-4-yl]prop-2-enoic acid
SMILESCC(C)(C)c1onc(-c2c(Cl)cc(Cl)cc2Cl)c1C(=O)n1cc(F)c2c(/C=C/C(=O)O)cccc21
InChIInChI=1S/C25H18Cl3FN2O4/c1-25(2,3)23-21(22(30-35-23)20-14(27)9-13(26)10-15(20)28)24(34)31-11-16(29)19-12(7-8-18(32)33)5-4-6-17(19)31/h4-11H,1-3H3,(H,32,33)/b8-7+
InChIKeyBOIGZCYRGKILGC-BQYQJAHWSA-N
XLogP7.48
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.79
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-fluoroindol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-fluoroindol-4-yl]prop-2-enoic acid (CID 130306990) is (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-fluoroindol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-fluoroindol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-fluoroindol-4-yl]prop-2-enoic acid is CC(C)(C)c1onc(-c2c(Cl)cc(Cl)cc2Cl)c1C(=O)n1cc(F)c2c(/C=C/C(=O)O)cccc21.
What is the InChIKey of (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-fluoroindol-4-yl]prop-2-enoic acid?
The InChIKey is BOIGZCYRGKILGC-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H18Cl3FN2O4/c1-25(2,3)23-21(22(30-35-23)20-14(27)9-13(26)10-15(20)28)24(34)31-11-16(29)19-12(7-8-18(32)33)5-4-6-17(19)31/h4-11H,1-3H3,(H,32,33)/b8-7+.
What are the key properties of (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-fluoroindol-4-yl]prop-2-enoic acid?
(E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-fluoroindol-4-yl]prop-2-enoic acid has a molecular weight of 535.79 g/mol, XLogP of 7.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[5-tert-butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-fluoroindol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130306990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).