2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]-2-methylpropanamide

C41H51ClN2O4 — CID 118539387

About 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]-2-methylpropanamide

2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]-2-methylpropanamide (PubChem CID 118539387) has the molecular formula C41H51ClN2O4 and a molecular weight of 671.32 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]-2-methylpropanamide
• PubChem CID: 118539387
• Molecular Formula: C41H51ClN2O4
• Molecular Weight: 671.32 g/mol
• Exact Mass: 670.35
• IUPAC Name: 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]-2-methylpropanamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CC[C@@H](NC(=O)C(C)(C)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)C1
• InChI: InChI=1S/C41H51ClN2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-38(45)44-31-30-36(32-44)43-40(47)41(2,3)48-37-28-24-34(25-29-37)39(46)33-22-26-35(42)27-23-33/h5-6,8-9,11-12,14-15,17-18,22-29,36H,4,7,10,13,16,19-21,30-32H2,1-3H3,(H,43,47)/b6-5-,9-8-,12-11-,15-14-,18-17-/t36-/m1/s1
• InChIKey: USTBCVMKCCIJLN-KSDMTYDLSA-N
• XLogP: 9.37
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.32
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]-2-methylpropanamide?

The IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]-2-methylpropanamide (CID 118539387) is 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]-2-methylpropanamide.

What is the SMILES notation for 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]-2-methylpropanamide?

The canonical SMILES for 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]-2-methylpropanamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CC[C@@H](NC(=O)C(C)(C)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)C1.

What is the InChIKey of 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]-2-methylpropanamide?

The InChIKey is USTBCVMKCCIJLN-KSDMTYDLSA-N. The full InChI is InChI=1S/C41H51ClN2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-38(45)44-31-30-36(32-44)43-40(47)41(2,3)48-37-28-24-34(25-29-37)39(46)33-22-26-35(42)27-23-33/h5-6,8-9,11-12,14-15,17-18,22-29,36H,4,7,10,13,16,19-21,30-32H2,1-3H3,(H,43,47)/b6-5-,9-8-,12-11-,15-14-,18-17-/t36-/m1/s1.

What are the key properties of 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]-2-methylpropanamide?

2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]-2-methylpropanamide has a molecular weight of 671.32 g/mol, XLogP of 9.37, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 118539387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).