[4-[2-[3-[4-[2-(3,5-difluorophenyl)ethynyl]-N-(6-prop-2-enoyloxyhexyl)anilino]-4-(6-sulfanylhexoxy)phenyl]ethyl]-2-methylphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate;6-[4-[3-[[6-(9-ethylcarbazol-3-yl)pyridazin-4-yl]amino]-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate;[3-fluoro-4-(4-methylphenoxy)carbonylphenyl] 6-[3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]-2-(N-[5-(quinoxalin-6-ylamino)pyrazin-2-yl]anilino)phenyl]propanoyloxy]naphthalene-2-carboxylate

C173H166F3N11O23S — CID 158839840

About [4-[2-[3-[4-[2-(3,5-difluorophenyl)ethynyl]-N-(6-prop-2-enoyloxyhexyl)anilino]-4-(6-sulfanylhexoxy)phenyl]ethyl]-2-methylphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate;6-[4-[3-[[6-(9-ethylcarbazol-3-yl)pyridazin-4-yl]amino]-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate;[3-fluoro-4-(4-methylphenoxy)carbonylphenyl] 6-[3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]-2-(N-[5-(quinoxalin-6-ylamino)pyrazin-2-yl]anilino)phenyl]propanoyloxy]naphthalene-2-carboxylate

[4-[2-[3-[4-[2-(3,5-difluorophenyl)ethynyl]-N-(6-prop-2-enoyloxyhexyl)anilino]-4-(6-sulfanylhexoxy)phenyl]ethyl]-2-methylphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate;6-[4-[3-[[6-(9-ethylcarbazol-3-yl)pyridazin-4-yl]amino]-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate;[3-fluoro-4-(4-methylphenoxy)carbonylphenyl] 6-[3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]-2-(N-[5-(quinoxalin-6-ylamino)pyrazin-2-yl]anilino)phenyl]propanoyloxy]naphthalene-2-carboxylate (PubChem CID 158839840) has the molecular formula C173H166F3N11O23S and a molecular weight of 2856.35 g/mol. Its IUPAC name is [4-[2-[3-[4-[2-(3,5-difluorophenyl)ethynyl]-N-(6-prop-2-enoyloxyhexyl)anilino]-4-(6-sulfanylhexoxy)phenyl]ethyl]-2-methylphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate;6-[4-[3-[[6-(9-ethylcarbazol-3-yl)pyridazin-4-yl]amino]-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate;[3-fluoro-4-(4-methylphenoxy)carbonylphenyl] 6-[3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]-2-(N-[5-(quinoxalin-6-ylamino)pyrazin-2-yl]anilino)phenyl]propanoyloxy]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[3-[4-[2-(3,5-difluorophenyl)ethynyl]-N-(6-prop-2-enoyloxyhexyl)anilino]-4-(6-sulfanylhexoxy)phenyl]ethyl]-2-methylphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate;6-[4-[3-[[6-(9-ethylcarbazol-3-yl)pyridazin-4-yl]amino]-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate;[3-fluoro-4-(4-methylphenoxy)carbonylphenyl] 6-[3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]-2-(N-[5-(quinoxalin-6-ylamino)pyrazin-2-yl]anilino)phenyl]propanoyloxy]naphthalene-2-carboxylate
• PubChem CID: 158839840
• Molecular Formula: C173H166F3N11O23S
• Molecular Weight: 2856.35 g/mol
• Exact Mass: 2854.18
• IUPAC Name: [4-[2-[3-[4-[2-(3,5-difluorophenyl)ethynyl]-N-(6-prop-2-enoyloxyhexyl)anilino]-4-(6-sulfanylhexoxy)phenyl]ethyl]-2-methylphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate;6-[4-[3-[[6-(9-ethylcarbazol-3-yl)pyridazin-4-yl]amino]-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate;[3-fluoro-4-(4-methylphenoxy)carbonylphenyl] 6-[3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]-2-(N-[5-(quinoxalin-6-ylamino)pyrazin-2-yl]anilino)phenyl]propanoyloxy]naphthalene-2-carboxylate
• SMILES: C=C(C)C(=O)OCCCOc1ccc(CCC(=O)Oc2ccc3cc(C(=O)Oc4ccc(C(=O)Oc5ccc(C)cc5)c(F)c4)ccc3c2)c(N(c2ccccc2)c2cnc(Nc3ccc4nccnc4c3)cn2)c1.C=CC(=O)OCCCCCCN(c1ccc(C#Cc2cc(F)cc(F)c2)cc1)c1cc(CCc2ccc(OC(=O)c3ccc4cc(OCCCOC5CO5)ccc4c3)c(C)c2)ccc1OCCCCCCS.C=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c(Nc3cnnc(-c4ccc5c(c4)c4ccccc4n5CC)c3)c2)cc1
• InChI: InChI=1S/C60H63F2NO8S.C59H47FN6O9.C54H56N4O6/c1-3-58(64)68-31-10-5-4-8-29-63(53-24-17-44(18-25-53)13-16-47-36-51(61)41-52(62)37-47)55-38-46(20-28-57(55)67-30-9-6-7-11-34-72)15-14-45-19-27-56(43(2)35-45)71-60(65)50-22-21-49-40-54(26-23-48(49)39-50)66-32-12-33-69-59-42-70-59;1-37(2)57(68)72-29-7-28-71-46-20-14-39(53(34-46)66(44-8-5-4-6-9-44)55-36-63-54(35-64-55)65-43-17-24-51-52(32-43)62-27-26-61-51)16-25-56(67)73-47-21-15-40-30-42(13-12-41(40)31-47)58(69)75-48-22-23-49(50(60)33-48)59(70)74-45-18-10-38(3)11-19-45;1-4-53(59)63-33-15-9-7-13-31-61-44-25-19-39(20-26-44)41-23-29-46(40-21-27-45(28-22-40)62-32-14-8-10-16-34-64-54(60)5-2)50(36-41)56-43-37-49(57-55-38-43)42-24-30-52-48(35-42)47-17-11-12-18-51(47)58(52)6-3/h3,17-28,35-41,59,72H,1,4-12,14-15,29-34,42H2,2H3;4-6,8-15,17-24,26-27,30-36H,1,7,16,25,28-29H2,2-3H3,(H,63,65);4-5,11-12,17-30,35-38H,1-2,6-10,13-16,31-34H2,3H3,(H,56,57)
• InChIKey: IYCDTEJQJMTCSD-UHFFFAOYSA-N
• XLogP: 38.05
• TPSA: 391.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 35
• Rotatable Bonds: 71
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2856.35
LogP ≤ 5	38.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	35

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[4-[2-(3,5-difluorophenyl)ethynyl]-N-(6-prop-2-enoyloxyhexyl)anilino]-4-(6-sulfanylhexoxy)phenyl]ethyl]-2-methylphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate;6-[4-[3-[[6-(9-ethylcarbazol-3-yl)pyridazin-4-yl]amino]-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate;[3-fluoro-4-(4-methylphenoxy)carbonylphenyl] 6-[3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]-2-(N-[5-(quinoxalin-6-ylamino)pyrazin-2-yl]anilino)phenyl]propanoyloxy]naphthalene-2-carboxylate?

The IUPAC name of [4-[2-[3-[4-[2-(3,5-difluorophenyl)ethynyl]-N-(6-prop-2-enoyloxyhexyl)anilino]-4-(6-sulfanylhexoxy)phenyl]ethyl]-2-methylphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate;6-[4-[3-[[6-(9-ethylcarbazol-3-yl)pyridazin-4-yl]amino]-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate;[3-fluoro-4-(4-methylphenoxy)carbonylphenyl] 6-[3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]-2-(N-[5-(quinoxalin-6-ylamino)pyrazin-2-yl]anilino)phenyl]propanoyloxy]naphthalene-2-carboxylate (CID 158839840) is [4-[2-[3-[4-[2-(3,5-difluorophenyl)ethynyl]-N-(6-prop-2-enoyloxyhexyl)anilino]-4-(6-sulfanylhexoxy)phenyl]ethyl]-2-methylphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate;6-[4-[3-[[6-(9-ethylcarbazol-3-yl)pyridazin-4-yl]amino]-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate;[3-fluoro-4-(4-methylphenoxy)carbonylphenyl] 6-[3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]-2-(N-[5-(quinoxalin-6-ylamino)pyrazin-2-yl]anilino)phenyl]propanoyloxy]naphthalene-2-carboxylate.

What is the SMILES notation for [4-[2-[3-[4-[2-(3,5-difluorophenyl)ethynyl]-N-(6-prop-2-enoyloxyhexyl)anilino]-4-(6-sulfanylhexoxy)phenyl]ethyl]-2-methylphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate;6-[4-[3-[[6-(9-ethylcarbazol-3-yl)pyridazin-4-yl]amino]-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate;[3-fluoro-4-(4-methylphenoxy)carbonylphenyl] 6-[3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]-2-(N-[5-(quinoxalin-6-ylamino)pyrazin-2-yl]anilino)phenyl]propanoyloxy]naphthalene-2-carboxylate?

The canonical SMILES for [4-[2-[3-[4-[2-(3,5-difluorophenyl)ethynyl]-N-(6-prop-2-enoyloxyhexyl)anilino]-4-(6-sulfanylhexoxy)phenyl]ethyl]-2-methylphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate;6-[4-[3-[[6-(9-ethylcarbazol-3-yl)pyridazin-4-yl]amino]-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate;[3-fluoro-4-(4-methylphenoxy)carbonylphenyl] 6-[3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]-2-(N-[5-(quinoxalin-6-ylamino)pyrazin-2-yl]anilino)phenyl]propanoyloxy]naphthalene-2-carboxylate is C=C(C)C(=O)OCCCOc1ccc(CCC(=O)Oc2ccc3cc(C(=O)Oc4ccc(C(=O)Oc5ccc(C)cc5)c(F)c4)ccc3c2)c(N(c2ccccc2)c2cnc(Nc3ccc4nccnc4c3)cn2)c1.C=CC(=O)OCCCCCCN(c1ccc(C#Cc2cc(F)cc(F)c2)cc1)c1cc(CCc2ccc(OC(=O)c3ccc4cc(OCCCOC5CO5)ccc4c3)c(C)c2)ccc1OCCCCCCS.C=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c(Nc3cnnc(-c4ccc5c(c4)c4ccccc4n5CC)c3)c2)cc1.

What is the InChIKey of [4-[2-[3-[4-[2-(3,5-difluorophenyl)ethynyl]-N-(6-prop-2-enoyloxyhexyl)anilino]-4-(6-sulfanylhexoxy)phenyl]ethyl]-2-methylphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate;6-[4-[3-[[6-(9-ethylcarbazol-3-yl)pyridazin-4-yl]amino]-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate;[3-fluoro-4-(4-methylphenoxy)carbonylphenyl] 6-[3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]-2-(N-[5-(quinoxalin-6-ylamino)pyrazin-2-yl]anilino)phenyl]propanoyloxy]naphthalene-2-carboxylate?

The InChIKey is IYCDTEJQJMTCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H63F2NO8S.C59H47FN6O9.C54H56N4O6/c1-3-58(64)68-31-10-5-4-8-29-63(53-24-17-44(18-25-53)13-16-47-36-51(61)41-52(62)37-47)55-38-46(20-28-57(55)67-30-9-6-7-11-34-72)15-14-45-19-27-56(43(2)35-45)71-60(65)50-22-21-49-40-54(26-23-48(49)39-50)66-32-12-33-69-59-42-70-59;1-37(2)57(68)72-29-7-28-71-46-20-14-39(53(34-46)66(44-8-5-4-6-9-44)55-36-63-54(35-64-55)65-43-17-24-51-52(32-43)62-27-26-61-51)16-25-56(67)73-47-21-15-40-30-42(13-12-41(40)31-47)58(69)75-48-22-23-49(50(60)33-48)59(70)74-45-18-10-38(3)11-19-45;1-4-53(59)63-33-15-9-7-13-31-61-44-25-19-39(20-26-44)41-23-29-46(40-21-27-45(28-22-40)62-32-14-8-10-16-34-64-54(60)5-2)50(36-41)56-43-37-49(57-55-38-43)42-24-30-52-48(35-42)47-17-11-12-18-51(47)58(52)6-3/h3,17-28,35-41,59,72H,1,4-12,14-15,29-34,42H2,2H3;4-6,8-15,17-24,26-27,30-36H,1,7,16,25,28-29H2,2-3H3,(H,63,65);4-5,11-12,17-30,35-38H,1-2,6-10,13-16,31-34H2,3H3,(H,56,57).

What are the key properties of [4-[2-[3-[4-[2-(3,5-difluorophenyl)ethynyl]-N-(6-prop-2-enoyloxyhexyl)anilino]-4-(6-sulfanylhexoxy)phenyl]ethyl]-2-methylphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate;6-[4-[3-[[6-(9-ethylcarbazol-3-yl)pyridazin-4-yl]amino]-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate;[3-fluoro-4-(4-methylphenoxy)carbonylphenyl] 6-[3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]-2-(N-[5-(quinoxalin-6-ylamino)pyrazin-2-yl]anilino)phenyl]propanoyloxy]naphthalene-2-carboxylate?

[4-[2-[3-[4-[2-(3,5-difluorophenyl)ethynyl]-N-(6-prop-2-enoyloxyhexyl)anilino]-4-(6-sulfanylhexoxy)phenyl]ethyl]-2-methylphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate;6-[4-[3-[[6-(9-ethylcarbazol-3-yl)pyridazin-4-yl]amino]-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate;[3-fluoro-4-(4-methylphenoxy)carbonylphenyl] 6-[3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]-2-(N-[5-(quinoxalin-6-ylamino)pyrazin-2-yl]anilino)phenyl]propanoyloxy]naphthalene-2-carboxylate has a molecular weight of 2856.35 g/mol, XLogP of 38.05, 71 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3-[4-[2-(3,5-difluorophenyl)ethynyl]-N-(6-prop-2-enoyloxyhexyl)anilino]-4-(6-sulfanylhexoxy)phenyl]ethyl]-2-methylphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate;6-[4-[3-[[6-(9-ethylcarbazol-3-yl)pyridazin-4-yl]amino]-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate;[3-fluoro-4-(4-methylphenoxy)carbonylphenyl] 6-[3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]-2-(N-[5-(quinoxalin-6-ylamino)pyrazin-2-yl]anilino)phenyl]propanoyloxy]naphthalene-2-carboxylate is sourced from PubChem (CID 158839840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).