2-[4-(4-chlorobenzoyl)phenoxy]-N-[[(2R)-1-icosa-5,8,11,14,17-pentaenoylpyrrolidin-2-yl]methyl]-2-methylpropanamide

C42H53ClN2O4 — CID 123470910

IUPAC2-[4-(4-chlorobenzoyl)phenoxy]-N-[[(2R)-1-icosa-5,8,11,14,17-pentaenoylpyrrolidin-2-yl]methyl]-2-methylpropanamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)N1CCC[C@@H]1CNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C42H53ClN2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-39(46)45-32-21-22-37(45)33-44-41(48)42(2,3)49-38-30-26-35(27-31-38)40(47)34-24-28-36(43)29-25-34/h5-6,8-9,11-12,14-15,17-18,24-31,37H,4,7,10,13,16,19-23,32-33H2,1-3H3,(H,44,48)/t37-/m1/s1
InChIKeyIGYRDDUFOIBUQM-DIPNUNPCSA-N
MW685.35 g/mol
LogP9.76
Rot. Bonds20

About 2-[4-(4-chlorobenzoyl)phenoxy]-N-[[(2R)-1-icosa-5,8,11,14,17-pentaenoylpyrrolidin-2-yl]methyl]-2-methylpropanamide

2-[4-(4-chlorobenzoyl)phenoxy]-N-[[(2R)-1-icosa-5,8,11,14,17-pentaenoylpyrrolidin-2-yl]methyl]-2-methylpropanamide (PubChem CID 123470910) has the molecular formula C42H53ClN2O4 and a molecular weight of 685.35 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)phenoxy]-N-[[(2R)-1-icosa-5,8,11,14,17-pentaenoylpyrrolidin-2-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)phenoxy]-N-[[(2R)-1-icosa-5,8,11,14,17-pentaenoylpyrrolidin-2-yl]methyl]-2-methylpropanamide
PubChem CID123470910
Molecular FormulaC42H53ClN2O4
Molecular Weight685.35 g/mol
Exact Mass684.37
IUPAC Name2-[4-(4-chlorobenzoyl)phenoxy]-N-[[(2R)-1-icosa-5,8,11,14,17-pentaenoylpyrrolidin-2-yl]methyl]-2-methylpropanamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)N1CCC[C@@H]1CNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C42H53ClN2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-39(46)45-32-21-22-37(45)33-44-41(48)42(2,3)49-38-30-26-35(27-31-38)40(47)34-24-28-36(43)29-25-34/h5-6,8-9,11-12,14-15,17-18,24-31,37H,4,7,10,13,16,19-23,32-33H2,1-3H3,(H,44,48)/t37-/m1/s1
InChIKeyIGYRDDUFOIBUQM-DIPNUNPCSA-N
XLogP9.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.35
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-N-[[(2R)-1-icosa-5,8,11,14,17-pentaenoylpyrrolidin-2-yl]methyl]-2-methylpropanamide?
The IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-N-[[(2R)-1-icosa-5,8,11,14,17-pentaenoylpyrrolidin-2-yl]methyl]-2-methylpropanamide (CID 123470910) is 2-[4-(4-chlorobenzoyl)phenoxy]-N-[[(2R)-1-icosa-5,8,11,14,17-pentaenoylpyrrolidin-2-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)phenoxy]-N-[[(2R)-1-icosa-5,8,11,14,17-pentaenoylpyrrolidin-2-yl]methyl]-2-methylpropanamide?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)phenoxy]-N-[[(2R)-1-icosa-5,8,11,14,17-pentaenoylpyrrolidin-2-yl]methyl]-2-methylpropanamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)N1CCC[C@@H]1CNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)phenoxy]-N-[[(2R)-1-icosa-5,8,11,14,17-pentaenoylpyrrolidin-2-yl]methyl]-2-methylpropanamide?
The InChIKey is IGYRDDUFOIBUQM-DIPNUNPCSA-N. The full InChI is InChI=1S/C42H53ClN2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-39(46)45-32-21-22-37(45)33-44-41(48)42(2,3)49-38-30-26-35(27-31-38)40(47)34-24-28-36(43)29-25-34/h5-6,8-9,11-12,14-15,17-18,24-31,37H,4,7,10,13,16,19-23,32-33H2,1-3H3,(H,44,48)/t37-/m1/s1.
What are the key properties of 2-[4-(4-chlorobenzoyl)phenoxy]-N-[[(2R)-1-icosa-5,8,11,14,17-pentaenoylpyrrolidin-2-yl]methyl]-2-methylpropanamide?
2-[4-(4-chlorobenzoyl)phenoxy]-N-[[(2R)-1-icosa-5,8,11,14,17-pentaenoylpyrrolidin-2-yl]methyl]-2-methylpropanamide has a molecular weight of 685.35 g/mol, XLogP of 9.76, 20 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-[[(2R)-1-icosa-5,8,11,14,17-pentaenoylpyrrolidin-2-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 123470910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).