3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-quinolin-4-ylbenzoic acid

C52H46N4O8 — CID 164890263

IUPAC3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-quinolin-4-ylbenzoic acid
SMILESO=C(O)c1cc(NCc2ccccc2OCCOCCOCCOc2ccccc2CNc2cc(C(=O)O)cc(-c3ccnc4ccccc34)c2)cc(-c2ccnc3ccccc23)c1
InChIInChI=1S/C52H46N4O8/c57-51(58)39-27-37(43-17-19-53-47-13-5-3-11-45(43)47)29-41(31-39)55-33-35-9-1-7-15-49(35)63-25-23-61-21-22-62-24-26-64-50-16-8-2-10-36(50)34-56-42-30-38(28-40(32-42)52(59)60)44-18-20-54-48-14-6-4-12-46(44)48/h1-20,27-32,55-56H,21-26,33-34H2,(H,57,58)(H,59,60)
InChIKeyYOZDQFOSAVBDBE-UHFFFAOYSA-N
MW854.96 g/mol
LogP10.23
Rot. Bonds21

About 3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-quinolin-4-ylbenzoic acid

3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-quinolin-4-ylbenzoic acid (PubChem CID 164890263) has the molecular formula C52H46N4O8 and a molecular weight of 854.96 g/mol. Its IUPAC name is 3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-quinolin-4-ylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-quinolin-4-ylbenzoic acid
PubChem CID164890263
Molecular FormulaC52H46N4O8
Molecular Weight854.96 g/mol
Exact Mass854.33
IUPAC Name3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-quinolin-4-ylbenzoic acid
SMILESO=C(O)c1cc(NCc2ccccc2OCCOCCOCCOc2ccccc2CNc2cc(C(=O)O)cc(-c3ccnc4ccccc34)c2)cc(-c2ccnc3ccccc23)c1
InChIInChI=1S/C52H46N4O8/c57-51(58)39-27-37(43-17-19-53-47-13-5-3-11-45(43)47)29-41(31-39)55-33-35-9-1-7-15-49(35)63-25-23-61-21-22-62-24-26-64-50-16-8-2-10-36(50)34-56-42-30-38(28-40(32-42)52(59)60)44-18-20-54-48-14-6-4-12-46(44)48/h1-20,27-32,55-56H,21-26,33-34H2,(H,57,58)(H,59,60)
InChIKeyYOZDQFOSAVBDBE-UHFFFAOYSA-N
XLogP10.23
TPSA161.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.96
LogP ≤ 510.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-quinolin-4-ylbenzoic acid?
The IUPAC name of 3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-quinolin-4-ylbenzoic acid (CID 164890263) is 3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-quinolin-4-ylbenzoic acid.
What is the SMILES notation for 3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-quinolin-4-ylbenzoic acid?
The canonical SMILES for 3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-quinolin-4-ylbenzoic acid is O=C(O)c1cc(NCc2ccccc2OCCOCCOCCOc2ccccc2CNc2cc(C(=O)O)cc(-c3ccnc4ccccc34)c2)cc(-c2ccnc3ccccc23)c1.
What is the InChIKey of 3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-quinolin-4-ylbenzoic acid?
The InChIKey is YOZDQFOSAVBDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N4O8/c57-51(58)39-27-37(43-17-19-53-47-13-5-3-11-45(43)47)29-41(31-39)55-33-35-9-1-7-15-49(35)63-25-23-61-21-22-62-24-26-64-50-16-8-2-10-36(50)34-56-42-30-38(28-40(32-42)52(59)60)44-18-20-54-48-14-6-4-12-46(44)48/h1-20,27-32,55-56H,21-26,33-34H2,(H,57,58)(H,59,60).
What are the key properties of 3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-quinolin-4-ylbenzoic acid?
3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-quinolin-4-ylbenzoic acid has a molecular weight of 854.96 g/mol, XLogP of 10.23, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-quinolin-4-ylbenzoic acid is sourced from PubChem (CID 164890263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).