6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid

C45H57ClN2O6 — CID 51349022

IUPAC6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CCCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C45H57ClN2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-41(49)48-40(43(51)52)25-23-24-35-47-44(53)45(2,3)54-39-33-29-37(30-34-39)42(50)36-27-31-38(46)32-28-36/h5-6,8-9,11-12,14-15,17-18,20-21,27-34,40H,4,7,10,13,16,19,22-26,35H2,1-3H3,(H,47,53)(H,48,49)(H,51,52)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyGWPHOZGKSLHKGI-YNUSHXQLSA-N
MW757.41 g/mol
LogP10.06
Rot. Bonds26

About 6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid

6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid (PubChem CID 51349022) has the molecular formula C45H57ClN2O6 and a molecular weight of 757.41 g/mol. Its IUPAC name is 6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid
PubChem CID51349022
Molecular FormulaC45H57ClN2O6
Molecular Weight757.41 g/mol
Exact Mass756.39
IUPAC Name6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CCCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C45H57ClN2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-41(49)48-40(43(51)52)25-23-24-35-47-44(53)45(2,3)54-39-33-29-37(30-34-39)42(50)36-27-31-38(46)32-28-36/h5-6,8-9,11-12,14-15,17-18,20-21,27-34,40H,4,7,10,13,16,19,22-26,35H2,1-3H3,(H,47,53)(H,48,49)(H,51,52)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyGWPHOZGKSLHKGI-YNUSHXQLSA-N
XLogP10.06
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.41
LogP ≤ 510.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid (CID 51349022) is 6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CCCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid?
The InChIKey is GWPHOZGKSLHKGI-YNUSHXQLSA-N. The full InChI is InChI=1S/C45H57ClN2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-41(49)48-40(43(51)52)25-23-24-35-47-44(53)45(2,3)54-39-33-29-37(30-34-39)42(50)36-27-31-38(46)32-28-36/h5-6,8-9,11-12,14-15,17-18,20-21,27-34,40H,4,7,10,13,16,19,22-26,35H2,1-3H3,(H,47,53)(H,48,49)(H,51,52)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-.
What are the key properties of 6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid?
6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid has a molecular weight of 757.41 g/mol, XLogP of 10.06, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoic acid is sourced from PubChem (CID 51349022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).