[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl] 2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoate

C94H74Cl2N4O16 — CID 166049889

About [4-(2-chloroprop-2-enoyloxy)-2-pyridinyl] 2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoate

[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl] 2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoate (PubChem CID 166049889) has the molecular formula C94H74Cl2N4O16 and a molecular weight of 1586.54 g/mol. Its IUPAC name is [4-(2-chloroprop-2-enoyloxy)-2-pyridinyl] 2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [4-(2-chloroprop-2-enoyloxy)-2-pyridinyl] 2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoate
• PubChem CID: 166049889
• Molecular Formula: C94H74Cl2N4O16
• Molecular Weight: 1586.54 g/mol
• Exact Mass: 1584.45
• IUPAC Name: [4-(2-chloroprop-2-enoyloxy)-2-pyridinyl] 2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoate
• SMILES: C=C(Cl)C(=O)Oc1ccnc(OC(=O)C(Cc2ccccc2)N2C(=O)c3cc(Oc4ccc(C(C)C)cc4)c4c5c(Oc6ccc(C(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)C)cc8)c(c8c(Oc9ccc(C(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(Cc2ccccc2)C(=O)Oc2cc(OC(=O)C(=C)Cl)ccn2)C6=O)c1
• InChI: InChI=1S/C94H74Cl2N4O16/c1-49(2)57-21-29-61(30-22-57)109-73-45-67-79-68(88(102)99(87(67)101)71(41-55-17-13-11-14-18-55)93(107)115-77-43-65(37-39-97-77)113-91(105)53(9)95)47-75(111-63-33-25-59(26-34-63)51(5)6)83-84-76(112-64-35-27-60(28-36-64)52(7)8)48-70-80-69(46-74(82(86(80)84)81(73)85(79)83)110-62-31-23-58(24-32-62)50(3)4)89(103)100(90(70)104)72(42-56-19-15-12-16-20-56)94(108)116-78-44-66(38-40-98-78)114-92(106)54(10)96/h11-40,43-52,71-72H,9-10,41-42H2,1-8H3
• InChIKey: WMEAOGHCOJMZRQ-UHFFFAOYSA-N
• XLogP: 21.13
• TPSA: 242.66 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1586.54
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 [4-(2-chloroprop-2-enoyloxy)-2-pyridinyl] 2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoate?

The IUPAC name of [4-(2-chloroprop-2-enoyloxy)-2-pyridinyl] 2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoate (CID 166049889) is [4-(2-chloroprop-2-enoyloxy)-2-pyridinyl] 2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoate.

What is the SMILES notation for [4-(2-chloroprop-2-enoyloxy)-2-pyridinyl] 2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoate?

The canonical SMILES for [4-(2-chloroprop-2-enoyloxy)-2-pyridinyl] 2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoate is C=C(Cl)C(=O)Oc1ccnc(OC(=O)C(Cc2ccccc2)N2C(=O)c3cc(Oc4ccc(C(C)C)cc4)c4c5c(Oc6ccc(C(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)C)cc8)c(c8c(Oc9ccc(C(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(Cc2ccccc2)C(=O)Oc2cc(OC(=O)C(=C)Cl)ccn2)C6=O)c1.

What is the InChIKey of [4-(2-chloroprop-2-enoyloxy)-2-pyridinyl] 2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoate?

The InChIKey is WMEAOGHCOJMZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H74Cl2N4O16/c1-49(2)57-21-29-61(30-22-57)109-73-45-67-79-68(88(102)99(87(67)101)71(41-55-17-13-11-14-18-55)93(107)115-77-43-65(37-39-97-77)113-91(105)53(9)95)47-75(111-63-33-25-59(26-34-63)51(5)6)83-84-76(112-64-35-27-60(28-36-64)52(7)8)48-70-80-69(46-74(82(86(80)84)81(73)85(79)83)110-62-31-23-58(24-32-62)50(3)4)89(103)100(90(70)104)72(42-56-19-15-12-16-20-56)94(108)116-78-44-66(38-40-98-78)114-92(106)54(10)96/h11-40,43-52,71-72H,9-10,41-42H2,1-8H3.

What are the key properties of [4-(2-chloroprop-2-enoyloxy)-2-pyridinyl] 2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoate?

[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl] 2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoate has a molecular weight of 1586.54 g/mol, XLogP of 21.13, 26 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chloroprop-2-enoyloxy)-2-pyridinyl] 2-[18-[1-[[4-(2-chloroprop-2-enoyloxy)-2-pyridinyl]oxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-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]-3-phenylpropanoate is sourced from PubChem (CID 166049889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).