N-[1-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]piperidin-4-yl]icosa-5,8,11,14,17-pentaenamide

C42H53ClN2O4 — CID 123587595

IUPACN-[1-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]piperidin-4-yl]icosa-5,8,11,14,17-pentaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC1CCN(C(=O)C(C)(C)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C42H53ClN2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39(46)44-37-30-32-45(33-31-37)41(48)42(2,3)49-38-28-24-35(25-29-38)40(47)34-22-26-36(43)27-23-34/h5-6,8-9,11-12,14-15,17-18,22-29,37H,4,7,10,13,16,19-21,30-33H2,1-3H3,(H,44,46)
InChIKeyFYCFRXMDBZAGQO-UHFFFAOYSA-N
MW685.35 g/mol
LogP9.76
Rot. Bonds19

About N-[1-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]piperidin-4-yl]icosa-5,8,11,14,17-pentaenamide

N-[1-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]piperidin-4-yl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 123587595) has the molecular formula C42H53ClN2O4 and a molecular weight of 685.35 g/mol. Its IUPAC name is N-[1-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]piperidin-4-yl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

Compound NameN-[1-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]piperidin-4-yl]icosa-5,8,11,14,17-pentaenamide
PubChem CID123587595
Molecular FormulaC42H53ClN2O4
Molecular Weight685.35 g/mol
Exact Mass684.37
IUPAC NameN-[1-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]piperidin-4-yl]icosa-5,8,11,14,17-pentaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC1CCN(C(=O)C(C)(C)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C42H53ClN2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39(46)44-37-30-32-45(33-31-37)41(48)42(2,3)49-38-28-24-35(25-29-38)40(47)34-22-26-36(43)27-23-34/h5-6,8-9,11-12,14-15,17-18,22-29,37H,4,7,10,13,16,19-21,30-33H2,1-3H3,(H,44,46)
InChIKeyFYCFRXMDBZAGQO-UHFFFAOYSA-N
XLogP9.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
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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Related Compounds

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
2-[4-(4-chlorobenzoyl)phenoxy]-N-[[(2R)-1-icosa-5,8,11,14,17-pentaenoylpyrrolidin-2-yl]methyl]-2-methylpropanamide
CID 123470910
4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide
CID 118539550
(3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane
CID 159144347
(5Z,8Z,11Z,14Z,17Z)-N-butyl-N-[[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]methyl]icosa-5,8,11,14,17-pentaenamide
CID 129157171
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 167632774
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide
CID 67093578
N-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 75628677
2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide
CID 165164047
2-(4-chlorophenoxy)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetamide
CID 46467019
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanamide
CID 171343772
2-(4-chlorophenoxy)-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]-2-methylpropan-1-one
CID 24615476

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]piperidin-4-yl]icosa-5,8,11,14,17-pentaenamide?
The IUPAC name of N-[1-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]piperidin-4-yl]icosa-5,8,11,14,17-pentaenamide (CID 123587595) is N-[1-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]piperidin-4-yl]icosa-5,8,11,14,17-pentaenamide.
What is the SMILES notation for N-[1-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]piperidin-4-yl]icosa-5,8,11,14,17-pentaenamide?
The canonical SMILES for N-[1-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]piperidin-4-yl]icosa-5,8,11,14,17-pentaenamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC1CCN(C(=O)C(C)(C)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of N-[1-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]piperidin-4-yl]icosa-5,8,11,14,17-pentaenamide?
The InChIKey is FYCFRXMDBZAGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53ClN2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39(46)44-37-30-32-45(33-31-37)41(48)42(2,3)49-38-28-24-35(25-29-38)40(47)34-22-26-36(43)27-23-34/h5-6,8-9,11-12,14-15,17-18,22-29,37H,4,7,10,13,16,19-21,30-33H2,1-3H3,(H,44,46).
What are the key properties of N-[1-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]piperidin-4-yl]icosa-5,8,11,14,17-pentaenamide?
N-[1-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]piperidin-4-yl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 685.35 g/mol, XLogP of 9.76, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]piperidin-4-yl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 123587595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).