3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-(5,8-dihydroquinolin-4-yl)benzoic acid

C52H48N4O8 — CID 164889295

IUPAC3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-(5,8-dihydroquinolin-4-yl)benzoic acid
SMILESO=C(O)c1cc(NCc2ccccc2OCCOCCOCCOc2ccccc2CNc2cc(C(=O)O)cc(-c3ccnc4ccccc34)c2)cc(-c2ccnc3c2CC=CC3)c1
InChIInChI=1S/C52H48N4O8/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/h1-11,13,15-20,27-32,55-56H,12,14,21-26,33-34H2,(H,57,58)(H,59,60)
InChIKeyHMVKKXGOYRZLAI-UHFFFAOYSA-N
MW856.98 g/mol
LogP9.73
Rot. Bonds21

About 3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-(5,8-dihydroquinolin-4-yl)benzoic acid

3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-(5,8-dihydroquinolin-4-yl)benzoic acid (PubChem CID 164889295) has the molecular formula C52H48N4O8 and a molecular weight of 856.98 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-(5,8-dihydroquinolin-4-yl)benzoic acid.

Molecular Properties

Compound Name3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-(5,8-dihydroquinolin-4-yl)benzoic acid
PubChem CID164889295
Molecular FormulaC52H48N4O8
Molecular Weight856.98 g/mol
Exact Mass856.35
IUPAC Name3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-(5,8-dihydroquinolin-4-yl)benzoic acid
SMILESO=C(O)c1cc(NCc2ccccc2OCCOCCOCCOc2ccccc2CNc2cc(C(=O)O)cc(-c3ccnc4ccccc34)c2)cc(-c2ccnc3c2CC=CC3)c1
InChIInChI=1S/C52H48N4O8/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/h1-11,13,15-20,27-32,55-56H,12,14,21-26,33-34H2,(H,57,58)(H,59,60)
InChIKeyHMVKKXGOYRZLAI-UHFFFAOYSA-N
XLogP9.73
TPSA161.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.98
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-(5,8-dihydroquinolin-4-yl)benzoic acid with MolForge

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Related Compounds

US11866436, Example 116
CID 164915063
US11866436, Example 93
CID 164915133
US11866436, Example 132
CID 164915166
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
US11866436, Example 133
CID 164915105
US11866436, Example 75
CID 164915138
US11866436, Example 117
CID 164915151
US11866436, Example 131
CID 164915157
US11866436, Example 176
CID 164915160
US11866436, Example 179
CID 164915177
US11866436, Example 111
CID 164915188

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-(5,8-dihydroquinolin-4-yl)benzoic 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-(5,8-dihydroquinolin-4-yl)benzoic acid (CID 164889295) is 3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-(5,8-dihydroquinolin-4-yl)benzoic 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-(5,8-dihydroquinolin-4-yl)benzoic 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-(5,8-dihydroquinolin-4-yl)benzoic acid is O=C(O)c1cc(NCc2ccccc2OCCOCCOCCOc2ccccc2CNc2cc(C(=O)O)cc(-c3ccnc4ccccc34)c2)cc(-c2ccnc3c2CC=CC3)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-(5,8-dihydroquinolin-4-yl)benzoic acid?
The InChIKey is HMVKKXGOYRZLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N4O8/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/h1-11,13,15-20,27-32,55-56H,12,14,21-26,33-34H2,(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-(5,8-dihydroquinolin-4-yl)benzoic acid?
3-[[2-[2-[2-[2-[2-[(3-carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-(5,8-dihydroquinolin-4-yl)benzoic acid has a molecular weight of 856.98 g/mol, XLogP of 9.73, 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-(5,8-dihydroquinolin-4-yl)benzoic acid is sourced from PubChem (CID 164889295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).