3-[5-[(E)-6-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hex-5-enyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid

C27H24Cl2N4O5 — CID 138602124

About 3-[5-[(E)-6-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hex-5-enyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid

3-[5-[(E)-6-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hex-5-enyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid (PubChem CID 138602124) has the molecular formula C27H24Cl2N4O5 and a molecular weight of 555.42 g/mol. Its IUPAC name is 3-[5-[(E)-6-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hex-5-enyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-6-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hex-5-enyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid
• PubChem CID: 138602124
• Molecular Formula: C27H24Cl2N4O5
• Molecular Weight: 555.42 g/mol
• Exact Mass: 554.11
• IUPAC Name: 3-[5-[(E)-6-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hex-5-enyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid
• SMILES: COc1c(C(=O)O)cccc1-c1noc(CCCC/C=C/c2c(-c3c(Cl)cncc3Cl)noc2C2CC2)n1
• InChI: InChI=1S/C27H24Cl2N4O5/c1-36-25-17(8-6-9-18(25)27(34)35)26-31-21(37-33-26)10-5-3-2-4-7-16-23(32-38-24(16)15-11-12-15)22-19(28)13-30-14-20(22)29/h4,6-9,13-15H,2-3,5,10-12H2,1H3,(H,34,35)/b7-4+
• InChIKey: LOXHMTPVUGKBLJ-QPJJXVBHSA-N
• XLogP: 7.10
• TPSA: 124.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.42
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-6-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hex-5-enyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid?

The IUPAC name of 3-[5-[(E)-6-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hex-5-enyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid (CID 138602124) is 3-[5-[(E)-6-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hex-5-enyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid.

What is the SMILES notation for 3-[5-[(E)-6-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hex-5-enyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid?

The canonical SMILES for 3-[5-[(E)-6-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hex-5-enyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid is COc1c(C(=O)O)cccc1-c1noc(CCCC/C=C/c2c(-c3c(Cl)cncc3Cl)noc2C2CC2)n1.

What is the InChIKey of 3-[5-[(E)-6-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hex-5-enyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid?

The InChIKey is LOXHMTPVUGKBLJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C27H24Cl2N4O5/c1-36-25-17(8-6-9-18(25)27(34)35)26-31-21(37-33-26)10-5-3-2-4-7-16-23(32-38-24(16)15-11-12-15)22-19(28)13-30-14-20(22)29/h4,6-9,13-15H,2-3,5,10-12H2,1H3,(H,34,35)/b7-4+.

What are the key properties of 3-[5-[(E)-6-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hex-5-enyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid?

3-[5-[(E)-6-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hex-5-enyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid has a molecular weight of 555.42 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-6-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hex-5-enyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 138602124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).