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

C25H19Cl3N2O5 — CID 130307243

IUPAC(E)-3-[1-[5-(2-methoxypropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
SMILESCOC(C)(C)c1onc(-c2c(Cl)cc(Cl)cc2Cl)c1C(=O)n1ccc2c(/C=C/C(=O)O)cccc21
InChIInChI=1S/C25H19Cl3N2O5/c1-25(2,34-3)23-21(22(29-35-23)20-16(27)11-14(26)12-17(20)28)24(33)30-10-9-15-13(7-8-19(31)32)5-4-6-18(15)30/h4-12H,1-3H3,(H,31,32)/b8-7+
InChIKeyNEJDEYZFTDRNEU-BQYQJAHWSA-N
MW533.80 g/mol
LogP6.92
Rot. Bonds6

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

(E)-3-[1-[5-(2-methoxypropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (PubChem CID 130307243) has the molecular formula C25H19Cl3N2O5 and a molecular weight of 533.80 g/mol. Its IUPAC name is (E)-3-[1-[5-(2-methoxypropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[5-(2-methoxypropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
PubChem CID130307243
Molecular FormulaC25H19Cl3N2O5
Molecular Weight533.80 g/mol
Exact Mass532.04
IUPAC Name(E)-3-[1-[5-(2-methoxypropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
SMILESCOC(C)(C)c1onc(-c2c(Cl)cc(Cl)cc2Cl)c1C(=O)n1ccc2c(/C=C/C(=O)O)cccc21
InChIInChI=1S/C25H19Cl3N2O5/c1-25(2,34-3)23-21(22(29-35-23)20-16(27)11-14(26)12-17(20)28)24(33)30-10-9-15-13(7-8-19(31)32)5-4-6-18(15)30/h4-12H,1-3H3,(H,31,32)/b8-7+
InChIKeyNEJDEYZFTDRNEU-BQYQJAHWSA-N
XLogP6.92
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.80
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxypropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[5-(2-methoxypropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (CID 130307243) is (E)-3-[1-[5-(2-methoxypropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[5-(2-methoxypropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[5-(2-methoxypropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is COC(C)(C)c1onc(-c2c(Cl)cc(Cl)cc2Cl)c1C(=O)n1ccc2c(/C=C/C(=O)O)cccc21.
What is the InChIKey of (E)-3-[1-[5-(2-methoxypropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
The InChIKey is NEJDEYZFTDRNEU-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H19Cl3N2O5/c1-25(2,34-3)23-21(22(29-35-23)20-16(27)11-14(26)12-17(20)28)24(33)30-10-9-15-13(7-8-19(31)32)5-4-6-18(15)30/h4-12H,1-3H3,(H,31,32)/b8-7+.
What are the key properties of (E)-3-[1-[5-(2-methoxypropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
(E)-3-[1-[5-(2-methoxypropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid has a molecular weight of 533.80 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[5-(2-methoxypropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130307243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).