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'}

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

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Related Compounds

US11866436, Example 116
CID 164915063
US11866436, Example 93
CID 164915133
US11866436, Example 132
CID 164915166
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[9-(8-carboxybenzo[c][2,6]naphthyridin-5-yl)oxynonanoylamino]propanoyl]amino]propanoyl]amino]butanedioic acid
CID 137633854
5-[2-(Trifluoromethoxy)phenyl]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253932
2,2-Dimethyl-3-(5-(2-methyl-4-(phenylcarbamoyl)quinolin-7-yl)pyridin-2-yloxy)propanoic acid
CID 46926794
5-(4-Phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942532
US11866436, Example 107
CID 164915054
US11866436, Example 133
CID 164915105
US11866436, Example 75
CID 164915138
US11866436, Example 117
CID 164915151
US11866436, Example 131
CID 164915157

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).