2-[11,26-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-14,22-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(diethylamino)-4,4,4-trifluoro-1-oxobutan-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]-N,N-diethyl-4,4,4-trifluorobutanamide

C86H76Cl4F6N6O14 — CID 167602169

About 2-[11,26-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-14,22-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(diethylamino)-4,4,4-trifluoro-1-oxobutan-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]-N,N-diethyl-4,4,4-trifluorobutanamide

2-[11,26-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-14,22-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(diethylamino)-4,4,4-trifluoro-1-oxobutan-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]-N,N-diethyl-4,4,4-trifluorobutanamide (PubChem CID 167602169) has the molecular formula C86H76Cl4F6N6O14 and a molecular weight of 1673.38 g/mol. Its IUPAC name is 2-[11,26-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-14,22-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(diethylamino)-4,4,4-trifluoro-1-oxobutan-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]-N,N-diethyl-4,4,4-trifluorobutanamide.

Molecular Properties

• Compound Name: 2-[11,26-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-14,22-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(diethylamino)-4,4,4-trifluoro-1-oxobutan-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]-N,N-diethyl-4,4,4-trifluorobutanamide
• PubChem CID: 167602169
• Molecular Formula: C86H76Cl4F6N6O14
• Molecular Weight: 1673.38 g/mol
• Exact Mass: 1670.41
• IUPAC Name: 2-[11,26-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-14,22-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(diethylamino)-4,4,4-trifluoro-1-oxobutan-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]-N,N-diethyl-4,4,4-trifluorobutanamide
• SMILES: C=C(Cl)C(=O)CCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCCC(=O)C(=C)Cl)cc5)c5c6c(Oc7ccc(CCNC(=O)C(=C)Cl)cc7)cc7c8c(cc(Oc9ccc(CCNC(=O)C(=C)Cl)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)N(CC)CC)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)N(CC)CC)C3=O)cc1
• InChI: InChI=1S/C86H76Cl4F6N6O14/c1-9-99(10-2)83(111)61(43-85(91,92)93)101-79(107)57-39-65(113-53-27-19-49(20-28-53)15-13-17-63(103)45(5)87)71-73-67(115-55-31-23-51(24-32-55)35-37-97-77(105)47(7)89)41-59-70-60(82(110)102(81(59)109)62(44-86(94,95)96)84(112)100(11-3)12-4)42-68(116-56-33-25-52(26-34-56)36-38-98-78(106)48(8)90)74(76(70)73)72-66(40-58(80(101)108)69(57)75(71)72)114-54-29-21-50(22-30-54)16-14-18-64(104)46(6)88/h19-34,39-42,61-62H,5-18,35-38,43-44H2,1-4H3,(H,97,105)(H,98,106)
• InChIKey: QFKOUTABAYBPOH-UHFFFAOYSA-N
• XLogP: 18.59
• TPSA: 244.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1673.38
LogP ≤ 5	18.59
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': '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 2-[11,26-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-14,22-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(diethylamino)-4,4,4-trifluoro-1-oxobutan-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]-N,N-diethyl-4,4,4-trifluorobutanamide?

The IUPAC name of 2-[11,26-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-14,22-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(diethylamino)-4,4,4-trifluoro-1-oxobutan-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]-N,N-diethyl-4,4,4-trifluorobutanamide (CID 167602169) is 2-[11,26-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-14,22-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(diethylamino)-4,4,4-trifluoro-1-oxobutan-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]-N,N-diethyl-4,4,4-trifluorobutanamide.

What is the SMILES notation for 2-[11,26-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-14,22-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(diethylamino)-4,4,4-trifluoro-1-oxobutan-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]-N,N-diethyl-4,4,4-trifluorobutanamide?

The canonical SMILES for 2-[11,26-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-14,22-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(diethylamino)-4,4,4-trifluoro-1-oxobutan-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]-N,N-diethyl-4,4,4-trifluorobutanamide is C=C(Cl)C(=O)CCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCCC(=O)C(=C)Cl)cc5)c5c6c(Oc7ccc(CCNC(=O)C(=C)Cl)cc7)cc7c8c(cc(Oc9ccc(CCNC(=O)C(=C)Cl)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)N(CC)CC)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)N(CC)CC)C3=O)cc1.

What is the InChIKey of 2-[11,26-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-14,22-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(diethylamino)-4,4,4-trifluoro-1-oxobutan-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]-N,N-diethyl-4,4,4-trifluorobutanamide?

The InChIKey is QFKOUTABAYBPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H76Cl4F6N6O14/c1-9-99(10-2)83(111)61(43-85(91,92)93)101-79(107)57-39-65(113-53-27-19-49(20-28-53)15-13-17-63(103)45(5)87)71-73-67(115-55-31-23-51(24-32-55)35-37-97-77(105)47(7)89)41-59-70-60(82(110)102(81(59)109)62(44-86(94,95)96)84(112)100(11-3)12-4)42-68(116-56-33-25-52(26-34-56)36-38-98-78(106)48(8)90)74(76(70)73)72-66(40-58(80(101)108)69(57)75(71)72)114-54-29-21-50(22-30-54)16-14-18-64(104)46(6)88/h19-34,39-42,61-62H,5-18,35-38,43-44H2,1-4H3,(H,97,105)(H,98,106).

What are the key properties of 2-[11,26-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-14,22-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(diethylamino)-4,4,4-trifluoro-1-oxobutan-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]-N,N-diethyl-4,4,4-trifluorobutanamide?

2-[11,26-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-14,22-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(diethylamino)-4,4,4-trifluoro-1-oxobutan-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]-N,N-diethyl-4,4,4-trifluorobutanamide has a molecular weight of 1673.38 g/mol, XLogP of 18.59, 36 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11,26-bis[4-(5-chloro-4-oxohex-5-enyl)phenoxy]-14,22-bis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-18-[1-(diethylamino)-4,4,4-trifluoro-1-oxobutan-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]-N,N-diethyl-4,4,4-trifluorobutanamide is sourced from PubChem (CID 167602169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).