(E)-3-[1-[3-(2,6-dichloro-4-methylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid

C26H21Cl2FN2O4 — CID 130307252

About (E)-3-[1-[3-(2,6-dichloro-4-methylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid

(E)-3-[1-[3-(2,6-dichloro-4-methylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (PubChem CID 130307252) has the molecular formula C26H21Cl2FN2O4 and a molecular weight of 515.37 g/mol. Its IUPAC name is (E)-3-[1-[3-(2,6-dichloro-4-methylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[1-[3-(2,6-dichloro-4-methylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
• PubChem CID: 130307252
• Molecular Formula: C26H21Cl2FN2O4
• Molecular Weight: 515.37 g/mol
• Exact Mass: 514.09
• IUPAC Name: (E)-3-[1-[3-(2,6-dichloro-4-methylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
• SMILES: Cc1cc(Cl)c(-c2noc(C(C)(C)F)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)c(Cl)c1
• InChI: InChI=1S/C26H21Cl2FN2O4/c1-13-10-16(27)21(17(28)11-13)23-22(24(35-30-23)26(3,4)29)25(34)31-12-14(2)20-15(8-9-19(32)33)6-5-7-18(20)31/h5-12H,1-4H3,(H,32,33)/b9-8+
• InChIKey: YJTOZPRYQQAIKI-CMDGGOBGSA-N
• XLogP: 7.21
• TPSA: 85.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.37
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[3-(2,6-dichloro-4-methylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[1-[3-(2,6-dichloro-4-methylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (CID 130307252) is (E)-3-[1-[3-(2,6-dichloro-4-methylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[1-[3-(2,6-dichloro-4-methylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[1-[3-(2,6-dichloro-4-methylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is Cc1cc(Cl)c(-c2noc(C(C)(C)F)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)c(Cl)c1.

What is the InChIKey of (E)-3-[1-[3-(2,6-dichloro-4-methylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

The InChIKey is YJTOZPRYQQAIKI-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H21Cl2FN2O4/c1-13-10-16(27)21(17(28)11-13)23-22(24(35-30-23)26(3,4)29)25(34)31-12-14(2)20-15(8-9-19(32)33)6-5-7-18(20)31/h5-12H,1-4H3,(H,32,33)/b9-8+.

What are the key properties of (E)-3-[1-[3-(2,6-dichloro-4-methylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

(E)-3-[1-[3-(2,6-dichloro-4-methylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid has a molecular weight of 515.37 g/mol, XLogP of 7.21, 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-4-methylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130307252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).