[3-(2-chloroprop-2-enoylamino)phenyl] 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[3-(2-chloroprop-2-enoylamino)phenoxy]-1-oxohexan-2-yl]-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

C94H90Cl2N4O14 — CID 167210823

About [3-(2-chloroprop-2-enoylamino)phenyl] 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[3-(2-chloroprop-2-enoylamino)phenoxy]-1-oxohexan-2-yl]-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

[3-(2-chloroprop-2-enoylamino)phenyl] 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[3-(2-chloroprop-2-enoylamino)phenoxy]-1-oxohexan-2-yl]-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 167210823) has the molecular formula C94H90Cl2N4O14 and a molecular weight of 1570.67 g/mol. Its IUPAC name is [3-(2-chloroprop-2-enoylamino)phenyl] 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[3-(2-chloroprop-2-enoylamino)phenoxy]-1-oxohexan-2-yl]-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: [3-(2-chloroprop-2-enoylamino)phenyl] 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[3-(2-chloroprop-2-enoylamino)phenoxy]-1-oxohexan-2-yl]-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: 167210823
• Molecular Formula: C94H90Cl2N4O14
• Molecular Weight: 1570.67 g/mol
• Exact Mass: 1568.58
• IUPAC Name: [3-(2-chloroprop-2-enoylamino)phenyl] 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[3-(2-chloroprop-2-enoylamino)phenoxy]-1-oxohexan-2-yl]-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)Nc1cccc(OC(=O)C(CCCC)N2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(CCCC)C(=O)Oc2cccc(NC(=O)C(=C)Cl)c2)C6=O)c1
• InChI: InChI=1S/C94H90Cl2N4O14/c1-17-19-27-69(89(107)113-63-25-21-23-57(45-63)97-83(101)51(3)95)99-85(103)65-47-71(109-59-37-29-53(30-38-59)91(5,6)7)77-79-73(111-61-41-33-55(34-42-61)93(11,12)13)49-67-76-68(88(106)100(87(67)105)70(28-20-18-2)90(108)114-64-26-22-24-58(46-64)98-84(102)52(4)96)50-74(112-62-43-35-56(36-44-62)94(14,15)16)80(82(76)79)78-72(48-66(86(99)104)75(65)81(77)78)110-60-39-31-54(32-40-60)92(8,9)10/h21-26,29-50,69-70H,3-4,17-20,27-28H2,1-2,5-16H3,(H,97,101)(H,98,102)
• InChIKey: HTQJQFRQLAMGMG-UHFFFAOYSA-N
• XLogP: 23.00
• TPSA: 222.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1570.67
LogP ≤ 5	23.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroprop-2-enoylamino)phenyl] 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[3-(2-chloroprop-2-enoylamino)phenoxy]-1-oxohexan-2-yl]-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 [3-(2-chloroprop-2-enoylamino)phenyl] 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[3-(2-chloroprop-2-enoylamino)phenoxy]-1-oxohexan-2-yl]-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 167210823) is [3-(2-chloroprop-2-enoylamino)phenyl] 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[3-(2-chloroprop-2-enoylamino)phenoxy]-1-oxohexan-2-yl]-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 [3-(2-chloroprop-2-enoylamino)phenyl] 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[3-(2-chloroprop-2-enoylamino)phenoxy]-1-oxohexan-2-yl]-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 [3-(2-chloroprop-2-enoylamino)phenyl] 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[3-(2-chloroprop-2-enoylamino)phenoxy]-1-oxohexan-2-yl]-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)Nc1cccc(OC(=O)C(CCCC)N2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(CCCC)C(=O)Oc2cccc(NC(=O)C(=C)Cl)c2)C6=O)c1.

What is the InChIKey of [3-(2-chloroprop-2-enoylamino)phenyl] 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[3-(2-chloroprop-2-enoylamino)phenoxy]-1-oxohexan-2-yl]-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 HTQJQFRQLAMGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H90Cl2N4O14/c1-17-19-27-69(89(107)113-63-25-21-23-57(45-63)97-83(101)51(3)95)99-85(103)65-47-71(109-59-37-29-53(30-38-59)91(5,6)7)77-79-73(111-61-41-33-55(34-42-61)93(11,12)13)49-67-76-68(88(106)100(87(67)105)70(28-20-18-2)90(108)114-64-26-22-24-58(46-64)98-84(102)52(4)96)50-74(112-62-43-35-56(36-44-62)94(14,15)16)80(82(76)79)78-72(48-66(86(99)104)75(65)81(77)78)110-60-39-31-54(32-40-60)92(8,9)10/h21-26,29-50,69-70H,3-4,17-20,27-28H2,1-2,5-16H3,(H,97,101)(H,98,102).

What are the key properties of [3-(2-chloroprop-2-enoylamino)phenyl] 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[3-(2-chloroprop-2-enoylamino)phenoxy]-1-oxohexan-2-yl]-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?

[3-(2-chloroprop-2-enoylamino)phenyl] 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[3-(2-chloroprop-2-enoylamino)phenoxy]-1-oxohexan-2-yl]-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 1570.67 g/mol, XLogP of 23.00, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-chloroprop-2-enoylamino)phenyl] 2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[3-(2-chloroprop-2-enoylamino)phenoxy]-1-oxohexan-2-yl]-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 167210823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).