(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoyl]henicosa-3,6,9,12,15,18-hexaenamide

C31H42F2N2O3 — CID 90215460

About (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoyl]henicosa-3,6,9,12,15,18-hexaenamide

(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoyl]henicosa-3,6,9,12,15,18-hexaenamide (PubChem CID 90215460) has the molecular formula C31H42F2N2O3 and a molecular weight of 528.68 g/mol. Its IUPAC name is (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoyl]henicosa-3,6,9,12,15,18-hexaenamide.

Molecular Properties

• Compound Name: (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoyl]henicosa-3,6,9,12,15,18-hexaenamide
• PubChem CID: 90215460
• Molecular Formula: C31H42F2N2O3
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.32
• IUPAC Name: (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoyl]henicosa-3,6,9,12,15,18-hexaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NC(=O)C(CC)N1C[C@H](C=C(F)F)CC1=O
• InChI: InChI=1S/C31H42F2N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(36)34-31(38)27(4-2)35-25-26(23-28(32)33)24-30(35)37/h5-6,8-9,11-12,14-15,17-18,20-21,23,26-27H,3-4,7,10,13,16,19,22,24-25H2,1-2H3,(H,34,36,38)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t26-,27?/m1/s1
• InChIKey: MRXQTTJWRUGPJT-AGJAJOOOSA-N
• XLogP: 7.12
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoyl]henicosa-3,6,9,12,15,18-hexaenamide?

The IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoyl]henicosa-3,6,9,12,15,18-hexaenamide (CID 90215460) is (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoyl]henicosa-3,6,9,12,15,18-hexaenamide.

What is the SMILES notation for (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoyl]henicosa-3,6,9,12,15,18-hexaenamide?

The canonical SMILES for (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoyl]henicosa-3,6,9,12,15,18-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NC(=O)C(CC)N1C[C@H](C=C(F)F)CC1=O.

What is the InChIKey of (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoyl]henicosa-3,6,9,12,15,18-hexaenamide?

The InChIKey is MRXQTTJWRUGPJT-AGJAJOOOSA-N. The full InChI is InChI=1S/C31H42F2N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(36)34-31(38)27(4-2)35-25-26(23-28(32)33)24-30(35)37/h5-6,8-9,11-12,14-15,17-18,20-21,23,26-27H,3-4,7,10,13,16,19,22,24-25H2,1-2H3,(H,34,36,38)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t26-,27?/m1/s1.

What are the key properties of (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoyl]henicosa-3,6,9,12,15,18-hexaenamide?

(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoyl]henicosa-3,6,9,12,15,18-hexaenamide has a molecular weight of 528.68 g/mol, XLogP of 7.12, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoyl]henicosa-3,6,9,12,15,18-hexaenamide is sourced from PubChem (CID 90215460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).