2-(2-chloroprop-2-enoyloxy)ethyl 2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethoxy]-1-oxohexan-2-yl]-11,14,22,26-tetrakis(2-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]hexanoate

C74H64Cl2N2O16 — CID 166049535

About 2-(2-chloroprop-2-enoyloxy)ethyl 2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethoxy]-1-oxohexan-2-yl]-11,14,22,26-tetrakis(2-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]hexanoate

2-(2-chloroprop-2-enoyloxy)ethyl 2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethoxy]-1-oxohexan-2-yl]-11,14,22,26-tetrakis(2-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]hexanoate (PubChem CID 166049535) has the molecular formula C74H64Cl2N2O16 and a molecular weight of 1308.23 g/mol. Its IUPAC name is 2-(2-chloroprop-2-enoyloxy)ethyl 2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethoxy]-1-oxohexan-2-yl]-11,14,22,26-tetrakis(2-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]hexanoate.

Molecular Properties

• Compound Name: 2-(2-chloroprop-2-enoyloxy)ethyl 2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethoxy]-1-oxohexan-2-yl]-11,14,22,26-tetrakis(2-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]hexanoate
• PubChem CID: 166049535
• Molecular Formula: C74H64Cl2N2O16
• Molecular Weight: 1308.23 g/mol
• Exact Mass: 1306.36
• IUPAC Name: 2-(2-chloroprop-2-enoyloxy)ethyl 2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethoxy]-1-oxohexan-2-yl]-11,14,22,26-tetrakis(2-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]hexanoate
• SMILES: C=C(Cl)C(=O)OCCOC(=O)C(CCCC)N1C(=O)c2cc(Oc3ccccc3C)c3c4c(Oc5ccccc5C)cc5c6c(cc(Oc7ccccc7C)c(c7c(Oc8ccccc8C)cc(c2c37)C1=O)c64)C(=O)N(C(CCCC)C(=O)OCCOC(=O)C(=C)Cl)C5=O
• InChI: InChI=1S/C74H64Cl2N2O16/c1-9-11-25-49(73(85)89-33-31-87-71(83)43(7)75)77-67(79)45-35-55(91-51-27-17-13-21-39(51)3)61-63-57(93-53-29-19-15-23-41(53)5)37-47-60-48(70(82)78(69(47)81)50(26-12-10-2)74(86)90-34-32-88-72(84)44(8)76)38-58(94-54-30-20-16-24-42(54)6)64(66(60)63)62-56(92-52-28-18-14-22-40(52)4)36-46(68(77)80)59(45)65(61)62/h13-24,27-30,35-38,49-50H,7-12,25-26,31-34H2,1-6H3
• InChIKey: JQBKHCBYFICUMQ-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 216.88 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.23
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroprop-2-enoyloxy)ethyl 2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethoxy]-1-oxohexan-2-yl]-11,14,22,26-tetrakis(2-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]hexanoate?

The IUPAC name of 2-(2-chloroprop-2-enoyloxy)ethyl 2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethoxy]-1-oxohexan-2-yl]-11,14,22,26-tetrakis(2-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]hexanoate (CID 166049535) is 2-(2-chloroprop-2-enoyloxy)ethyl 2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethoxy]-1-oxohexan-2-yl]-11,14,22,26-tetrakis(2-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]hexanoate.

What is the SMILES notation for 2-(2-chloroprop-2-enoyloxy)ethyl 2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethoxy]-1-oxohexan-2-yl]-11,14,22,26-tetrakis(2-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]hexanoate?

The canonical SMILES for 2-(2-chloroprop-2-enoyloxy)ethyl 2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethoxy]-1-oxohexan-2-yl]-11,14,22,26-tetrakis(2-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]hexanoate is C=C(Cl)C(=O)OCCOC(=O)C(CCCC)N1C(=O)c2cc(Oc3ccccc3C)c3c4c(Oc5ccccc5C)cc5c6c(cc(Oc7ccccc7C)c(c7c(Oc8ccccc8C)cc(c2c37)C1=O)c64)C(=O)N(C(CCCC)C(=O)OCCOC(=O)C(=C)Cl)C5=O.

What is the InChIKey of 2-(2-chloroprop-2-enoyloxy)ethyl 2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethoxy]-1-oxohexan-2-yl]-11,14,22,26-tetrakis(2-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]hexanoate?

The InChIKey is JQBKHCBYFICUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H64Cl2N2O16/c1-9-11-25-49(73(85)89-33-31-87-71(83)43(7)75)77-67(79)45-35-55(91-51-27-17-13-21-39(51)3)61-63-57(93-53-29-19-15-23-41(53)5)37-47-60-48(70(82)78(69(47)81)50(26-12-10-2)74(86)90-34-32-88-72(84)44(8)76)38-58(94-54-30-20-16-24-42(54)6)64(66(60)63)62-56(92-52-28-18-14-22-40(52)4)36-46(68(77)80)59(45)65(61)62/h13-24,27-30,35-38,49-50H,7-12,25-26,31-34H2,1-6H3.

What are the key properties of 2-(2-chloroprop-2-enoyloxy)ethyl 2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethoxy]-1-oxohexan-2-yl]-11,14,22,26-tetrakis(2-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]hexanoate?

2-(2-chloroprop-2-enoyloxy)ethyl 2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethoxy]-1-oxohexan-2-yl]-11,14,22,26-tetrakis(2-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]hexanoate has a molecular weight of 1308.23 g/mol, XLogP of 16.13, 26 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloroprop-2-enoyloxy)ethyl 2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethoxy]-1-oxohexan-2-yl]-11,14,22,26-tetrakis(2-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]hexanoate is sourced from PubChem (CID 166049535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).