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

C24H18Cl2N2O4 — CID 130307133

IUPAC(E)-3-[1-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)n1ccc2c(/C=C/C(=O)O)cccc21
InChIInChI=1S/C24H18Cl2N2O4/c1-13(2)23-21(22(27-32-23)20-16(25)6-4-7-17(20)26)24(31)28-12-11-15-14(9-10-19(29)30)5-3-8-18(15)28/h3-13H,1-2H3,(H,29,30)/b10-9+
InChIKeyKADGEUCPGOYAHO-MDZDMXLPSA-N
MW469.32 g/mol
LogP6.51
Rot. Bonds5

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

(E)-3-[1-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (PubChem CID 130307133) has the molecular formula C24H18Cl2N2O4 and a molecular weight of 469.32 g/mol. Its IUPAC name is (E)-3-[1-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
PubChem CID130307133
Molecular FormulaC24H18Cl2N2O4
Molecular Weight469.32 g/mol
Exact Mass468.06
IUPAC Name(E)-3-[1-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)n1ccc2c(/C=C/C(=O)O)cccc21
InChIInChI=1S/C24H18Cl2N2O4/c1-13(2)23-21(22(27-32-23)20-16(25)6-4-7-17(20)26)24(31)28-12-11-15-14(9-10-19(29)30)5-3-8-18(15)28/h3-13H,1-2H3,(H,29,30)/b10-9+
InChIKeyKADGEUCPGOYAHO-MDZDMXLPSA-N
XLogP6.51
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 56.51
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-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (CID 130307133) is (E)-3-[1-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)n1ccc2c(/C=C/C(=O)O)cccc21.
What is the InChIKey of (E)-3-[1-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
The InChIKey is KADGEUCPGOYAHO-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H18Cl2N2O4/c1-13(2)23-21(22(27-32-23)20-16(25)6-4-7-17(20)26)24(31)28-12-11-15-14(9-10-19(29)30)5-3-8-18(15)28/h3-13H,1-2H3,(H,29,30)/b10-9+.
What are the key properties of (E)-3-[1-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
(E)-3-[1-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid has a molecular weight of 469.32 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130307133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).