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

C24H17Cl2FN2O4 — CID 130306985

IUPAC(E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
SMILESCC(C)c1onc(-c2c(Cl)ccc(F)c2Cl)c1C(=O)n1ccc2c(/C=C/C(=O)O)cccc21
InChIInChI=1S/C24H17Cl2FN2O4/c1-12(2)23-20(22(28-33-23)19-15(25)7-8-16(27)21(19)26)24(32)29-11-10-14-13(6-9-18(30)31)4-3-5-17(14)29/h3-12H,1-2H3,(H,30,31)/b9-6+
InChIKeyCEZDLRBULRMOMM-RMKNXTFCSA-N
MW487.31 g/mol
LogP6.65
Rot. Bonds5

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

(E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (PubChem CID 130306985) has the molecular formula C24H17Cl2FN2O4 and a molecular weight of 487.31 g/mol. Its IUPAC name is (E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-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-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
PubChem CID130306985
Molecular FormulaC24H17Cl2FN2O4
Molecular Weight487.31 g/mol
Exact Mass486.05
IUPAC Name(E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
SMILESCC(C)c1onc(-c2c(Cl)ccc(F)c2Cl)c1C(=O)n1ccc2c(/C=C/C(=O)O)cccc21
InChIInChI=1S/C24H17Cl2FN2O4/c1-12(2)23-20(22(28-33-23)19-15(25)7-8-16(27)21(19)26)24(32)29-11-10-14-13(6-9-18(30)31)4-3-5-17(14)29/h3-12H,1-2H3,(H,30,31)/b9-6+
InChIKeyCEZDLRBULRMOMM-RMKNXTFCSA-N
XLogP6.65
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.31
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-dichloro-3-fluorophenyl)-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-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (CID 130306985) is (E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-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-dichloro-3-fluorophenyl)-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-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is CC(C)c1onc(-c2c(Cl)ccc(F)c2Cl)c1C(=O)n1ccc2c(/C=C/C(=O)O)cccc21.
What is the InChIKey of (E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
The InChIKey is CEZDLRBULRMOMM-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H17Cl2FN2O4/c1-12(2)23-20(22(28-33-23)19-15(25)7-8-16(27)21(19)26)24(32)29-11-10-14-13(6-9-18(30)31)4-3-5-17(14)29/h3-12H,1-2H3,(H,30,31)/b9-6+.
What are the key properties of (E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
(E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid has a molecular weight of 487.31 g/mol, XLogP of 6.65, 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-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130306985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).