methyl 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]hexanoate

C46H59ClN2O6 — CID 67093954

IUPACmethyl 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]hexanoate
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)OC
InChIInChI=1S/C46H59ClN2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-42(50)49-41(44(52)54-4)26-24-25-36-48-45(53)46(2,3)55-40-34-30-38(31-35-40)43(51)37-28-32-39(47)33-29-37/h6-7,9-10,12-13,15-16,18-19,21-22,28-35,41H,5,8,11,14,17,20,23-27,36H2,1-4H3,(H,48,53)(H,49,50)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
InChIKeyDRWFGCCXXHOCCY-WSDBEMKQSA-N
MW771.44 g/mol
LogP10.15
Rot. Bonds26

About methyl 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]hexanoate

methyl 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]hexanoate (PubChem CID 67093954) has the molecular formula C46H59ClN2O6 and a molecular weight of 771.44 g/mol. Its IUPAC name is methyl 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]hexanoate.

Molecular Properties

Compound Namemethyl 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]hexanoate
PubChem CID67093954
Molecular FormulaC46H59ClN2O6
Molecular Weight771.44 g/mol
Exact Mass770.41
IUPAC Namemethyl 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]hexanoate
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)OC
InChIInChI=1S/C46H59ClN2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-42(50)49-41(44(52)54-4)26-24-25-36-48-45(53)46(2,3)55-40-34-30-38(31-35-40)43(51)37-28-32-39(47)33-29-37/h6-7,9-10,12-13,15-16,18-19,21-22,28-35,41H,5,8,11,14,17,20,23-27,36H2,1-4H3,(H,48,53)(H,49,50)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
InChIKeyDRWFGCCXXHOCCY-WSDBEMKQSA-N
XLogP10.15
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.44
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 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]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]hexanoate?
The IUPAC name of methyl 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]hexanoate (CID 67093954) is methyl 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]hexanoate.
What is the SMILES notation for methyl 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]hexanoate?
The canonical SMILES for methyl 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]hexanoate 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)OC.
What is the InChIKey of methyl 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]hexanoate?
The InChIKey is DRWFGCCXXHOCCY-WSDBEMKQSA-N. The full InChI is InChI=1S/C46H59ClN2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-42(50)49-41(44(52)54-4)26-24-25-36-48-45(53)46(2,3)55-40-34-30-38(31-35-40)43(51)37-28-32-39(47)33-29-37/h6-7,9-10,12-13,15-16,18-19,21-22,28-35,41H,5,8,11,14,17,20,23-27,36H2,1-4H3,(H,48,53)(H,49,50)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-.
What are the key properties of methyl 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]hexanoate?
methyl 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]hexanoate has a molecular weight of 771.44 g/mol, XLogP of 10.15, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]hexanoate is sourced from PubChem (CID 67093954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).