1-O-[4-[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]phenyl]phenoxy]carbonylphenyl] 3-O-[4-[3-[6-[4-[4-[11-(2,5-dioxopyrrol-1-yl)undecoxy]benzoyl]oxyphenoxy]hexan-2-yl]-4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate

C92H90N2O18 — CID 90957743

IUPAC1-O-[4-[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]phenyl]phenoxy]carbonylphenyl] 3-O-[4-[3-[6-[4-[4-[11-(2,5-dioxopyrrol-1-yl)undecoxy]benzoyl]oxyphenoxy]hexan-2-yl]-4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate
SMILESCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)c4cccc(C(=O)Oc5ccc(C(=O)Oc6ccc(-c7ccc(OCCCCCN8C(=O)C=CC8=O)cc7)cc6)cc5)c4)cc3)cc2C(C)CCCCOc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCN4C(=O)C=CC4=O)cc3)cc2)cc1
InChIInChI=1S/C92H90N2O18/c1-3-58-104-73-36-26-67(27-37-73)82-51-50-81(63-83(82)64(2)19-12-17-61-107-76-46-48-80(49-47-76)109-88(99)68-28-38-75(39-29-68)105-59-15-10-8-6-4-5-7-9-13-56-93-84(95)52-53-85(93)96)112-90(101)70-32-44-79(45-33-70)111-92(103)72-21-18-20-71(62-72)91(102)110-78-42-30-69(31-43-78)89(100)108-77-40-24-66(25-41-77)65-22-34-74(35-23-65)106-60-16-11-14-57-94-86(97)54-55-87(94)98/h18,20-55,62-64H,3-17,19,56-61H2,1-2H3
InChIKeyUNPHGWXZIVPQDZ-UHFFFAOYSA-N
MW1511.73 g/mol
LogP18.55
Rot. Bonds42

About 1-O-[4-[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]phenyl]phenoxy]carbonylphenyl] 3-O-[4-[3-[6-[4-[4-[11-(2,5-dioxopyrrol-1-yl)undecoxy]benzoyl]oxyphenoxy]hexan-2-yl]-4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate

1-O-[4-[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]phenyl]phenoxy]carbonylphenyl] 3-O-[4-[3-[6-[4-[4-[11-(2,5-dioxopyrrol-1-yl)undecoxy]benzoyl]oxyphenoxy]hexan-2-yl]-4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate (PubChem CID 90957743) has the molecular formula C92H90N2O18 and a molecular weight of 1511.73 g/mol. Its IUPAC name is 1-O-[4-[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]phenyl]phenoxy]carbonylphenyl] 3-O-[4-[3-[6-[4-[4-[11-(2,5-dioxopyrrol-1-yl)undecoxy]benzoyl]oxyphenoxy]hexan-2-yl]-4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-[4-[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]phenyl]phenoxy]carbonylphenyl] 3-O-[4-[3-[6-[4-[4-[11-(2,5-dioxopyrrol-1-yl)undecoxy]benzoyl]oxyphenoxy]hexan-2-yl]-4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate
PubChem CID90957743
Molecular FormulaC92H90N2O18
Molecular Weight1511.73 g/mol
Exact Mass1510.62
IUPAC Name1-O-[4-[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]phenyl]phenoxy]carbonylphenyl] 3-O-[4-[3-[6-[4-[4-[11-(2,5-dioxopyrrol-1-yl)undecoxy]benzoyl]oxyphenoxy]hexan-2-yl]-4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate
SMILESCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)c4cccc(C(=O)Oc5ccc(C(=O)Oc6ccc(-c7ccc(OCCCCCN8C(=O)C=CC8=O)cc7)cc6)cc5)c4)cc3)cc2C(C)CCCCOc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCN4C(=O)C=CC4=O)cc3)cc2)cc1
InChIInChI=1S/C92H90N2O18/c1-3-58-104-73-36-26-67(27-37-73)82-51-50-81(63-83(82)64(2)19-12-17-61-107-76-46-48-80(49-47-76)109-88(99)68-28-38-75(39-29-68)105-59-15-10-8-6-4-5-7-9-13-56-93-84(95)52-53-85(93)96)112-90(101)70-32-44-79(45-33-70)111-92(103)72-21-18-20-71(62-72)91(102)110-78-42-30-69(31-43-78)89(100)108-77-40-24-66(25-41-77)65-22-34-74(35-23-65)106-60-16-11-14-57-94-86(97)54-55-87(94)98/h18,20-55,62-64H,3-17,19,56-61H2,1-2H3
InChIKeyUNPHGWXZIVPQDZ-UHFFFAOYSA-N
XLogP18.55
TPSA243.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds42
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.73
LogP ≤ 518.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-O-[4-[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]phenyl]phenoxy]carbonylphenyl] 3-O-[4-[3-[6-[4-[4-[11-(2,5-dioxopyrrol-1-yl)undecoxy]benzoyl]oxyphenoxy]hexan-2-yl]-4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]phenyl]phenoxy]carbonylphenyl] 3-O-[4-[3-[6-[4-[4-[11-(2,5-dioxopyrrol-1-yl)undecoxy]benzoyl]oxyphenoxy]hexan-2-yl]-4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-[4-[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]phenyl]phenoxy]carbonylphenyl] 3-O-[4-[3-[6-[4-[4-[11-(2,5-dioxopyrrol-1-yl)undecoxy]benzoyl]oxyphenoxy]hexan-2-yl]-4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate (CID 90957743) is 1-O-[4-[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]phenyl]phenoxy]carbonylphenyl] 3-O-[4-[3-[6-[4-[4-[11-(2,5-dioxopyrrol-1-yl)undecoxy]benzoyl]oxyphenoxy]hexan-2-yl]-4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-[4-[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]phenyl]phenoxy]carbonylphenyl] 3-O-[4-[3-[6-[4-[4-[11-(2,5-dioxopyrrol-1-yl)undecoxy]benzoyl]oxyphenoxy]hexan-2-yl]-4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-[4-[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]phenyl]phenoxy]carbonylphenyl] 3-O-[4-[3-[6-[4-[4-[11-(2,5-dioxopyrrol-1-yl)undecoxy]benzoyl]oxyphenoxy]hexan-2-yl]-4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate is CCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)c4cccc(C(=O)Oc5ccc(C(=O)Oc6ccc(-c7ccc(OCCCCCN8C(=O)C=CC8=O)cc7)cc6)cc5)c4)cc3)cc2C(C)CCCCOc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCN4C(=O)C=CC4=O)cc3)cc2)cc1.
What is the InChIKey of 1-O-[4-[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]phenyl]phenoxy]carbonylphenyl] 3-O-[4-[3-[6-[4-[4-[11-(2,5-dioxopyrrol-1-yl)undecoxy]benzoyl]oxyphenoxy]hexan-2-yl]-4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate?
The InChIKey is UNPHGWXZIVPQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H90N2O18/c1-3-58-104-73-36-26-67(27-37-73)82-51-50-81(63-83(82)64(2)19-12-17-61-107-76-46-48-80(49-47-76)109-88(99)68-28-38-75(39-29-68)105-59-15-10-8-6-4-5-7-9-13-56-93-84(95)52-53-85(93)96)112-90(101)70-32-44-79(45-33-70)111-92(103)72-21-18-20-71(62-72)91(102)110-78-42-30-69(31-43-78)89(100)108-77-40-24-66(25-41-77)65-22-34-74(35-23-65)106-60-16-11-14-57-94-86(97)54-55-87(94)98/h18,20-55,62-64H,3-17,19,56-61H2,1-2H3.
What are the key properties of 1-O-[4-[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]phenyl]phenoxy]carbonylphenyl] 3-O-[4-[3-[6-[4-[4-[11-(2,5-dioxopyrrol-1-yl)undecoxy]benzoyl]oxyphenoxy]hexan-2-yl]-4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate?
1-O-[4-[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]phenyl]phenoxy]carbonylphenyl] 3-O-[4-[3-[6-[4-[4-[11-(2,5-dioxopyrrol-1-yl)undecoxy]benzoyl]oxyphenoxy]hexan-2-yl]-4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate has a molecular weight of 1511.73 g/mol, XLogP of 18.55, 42 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]phenyl]phenoxy]carbonylphenyl] 3-O-[4-[3-[6-[4-[4-[11-(2,5-dioxopyrrol-1-yl)undecoxy]benzoyl]oxyphenoxy]hexan-2-yl]-4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 90957743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).