6-[4-[3-(5-carboxypentoxy)-4-[[3-[4-(furan-2-yl)benzoyl]-1,2-oxazol-4-yl]methyl]phenyl]-2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid

C54H50N2O11 — CID 126583775

IUPAC6-[4-[3-(5-carboxypentoxy)-4-[[3-[4-(furan-2-yl)benzoyl]-1,2-oxazol-4-yl]methyl]phenyl]-2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid
SMILESCc1onc(Cc2cc(-c3ccc(Cc4conc4C(=O)c4ccc(-c5ccco5)cc4)c(OCCCCCC(=O)O)c3)ccc2OCCCCCC(=O)O)c1-c1ccc(-c2ccco2)cc1
InChIInChI=1S/C54H50N2O11/c1-35-52(38-18-14-36(15-19-38)46-10-8-28-63-46)45(55-67-35)32-43-30-40(24-25-48(43)62-26-6-2-4-12-50(57)58)41-22-23-42(49(33-41)65-27-7-3-5-13-51(59)60)31-44-34-66-56-53(44)54(61)39-20-16-37(17-21-39)47-11-9-29-64-47/h8-11,14-25,28-30,33-34H,2-7,12-13,26-27,31-32H2,1H3,(H,57,58)(H,59,60)
InChIKeyURYGUXDGYRZLFV-UHFFFAOYSA-N
MW903.00 g/mol
LogP12.29
Rot. Bonds24

About 6-[4-[3-(5-carboxypentoxy)-4-[[3-[4-(furan-2-yl)benzoyl]-1,2-oxazol-4-yl]methyl]phenyl]-2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid

6-[4-[3-(5-carboxypentoxy)-4-[[3-[4-(furan-2-yl)benzoyl]-1,2-oxazol-4-yl]methyl]phenyl]-2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid (PubChem CID 126583775) has the molecular formula C54H50N2O11 and a molecular weight of 903.00 g/mol. Its IUPAC name is 6-[4-[3-(5-carboxypentoxy)-4-[[3-[4-(furan-2-yl)benzoyl]-1,2-oxazol-4-yl]methyl]phenyl]-2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[4-[3-(5-carboxypentoxy)-4-[[3-[4-(furan-2-yl)benzoyl]-1,2-oxazol-4-yl]methyl]phenyl]-2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid
PubChem CID126583775
Molecular FormulaC54H50N2O11
Molecular Weight903.00 g/mol
Exact Mass902.34
IUPAC Name6-[4-[3-(5-carboxypentoxy)-4-[[3-[4-(furan-2-yl)benzoyl]-1,2-oxazol-4-yl]methyl]phenyl]-2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid
SMILESCc1onc(Cc2cc(-c3ccc(Cc4conc4C(=O)c4ccc(-c5ccco5)cc4)c(OCCCCCC(=O)O)c3)ccc2OCCCCCC(=O)O)c1-c1ccc(-c2ccco2)cc1
InChIInChI=1S/C54H50N2O11/c1-35-52(38-18-14-36(15-19-38)46-10-8-28-63-46)45(55-67-35)32-43-30-40(24-25-48(43)62-26-6-2-4-12-50(57)58)41-22-23-42(49(33-41)65-27-7-3-5-13-51(59)60)31-44-34-66-56-53(44)54(61)39-20-16-37(17-21-39)47-11-9-29-64-47/h8-11,14-25,28-30,33-34H,2-7,12-13,26-27,31-32H2,1H3,(H,57,58)(H,59,60)
InChIKeyURYGUXDGYRZLFV-UHFFFAOYSA-N
XLogP12.29
TPSA188.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.00
LogP ≤ 512.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[4-[3-(5-carboxypentoxy)-4-[[3-[4-(furan-2-yl)benzoyl]-1,2-oxazol-4-yl]methyl]phenyl]-2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(5-carboxypentoxy)-4-[[3-[4-(furan-2-yl)benzoyl]-1,2-oxazol-4-yl]methyl]phenyl]-2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[4-[3-(5-carboxypentoxy)-4-[[3-[4-(furan-2-yl)benzoyl]-1,2-oxazol-4-yl]methyl]phenyl]-2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid (CID 126583775) is 6-[4-[3-(5-carboxypentoxy)-4-[[3-[4-(furan-2-yl)benzoyl]-1,2-oxazol-4-yl]methyl]phenyl]-2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[4-[3-(5-carboxypentoxy)-4-[[3-[4-(furan-2-yl)benzoyl]-1,2-oxazol-4-yl]methyl]phenyl]-2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[4-[3-(5-carboxypentoxy)-4-[[3-[4-(furan-2-yl)benzoyl]-1,2-oxazol-4-yl]methyl]phenyl]-2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid is Cc1onc(Cc2cc(-c3ccc(Cc4conc4C(=O)c4ccc(-c5ccco5)cc4)c(OCCCCCC(=O)O)c3)ccc2OCCCCCC(=O)O)c1-c1ccc(-c2ccco2)cc1.
What is the InChIKey of 6-[4-[3-(5-carboxypentoxy)-4-[[3-[4-(furan-2-yl)benzoyl]-1,2-oxazol-4-yl]methyl]phenyl]-2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid?
The InChIKey is URYGUXDGYRZLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50N2O11/c1-35-52(38-18-14-36(15-19-38)46-10-8-28-63-46)45(55-67-35)32-43-30-40(24-25-48(43)62-26-6-2-4-12-50(57)58)41-22-23-42(49(33-41)65-27-7-3-5-13-51(59)60)31-44-34-66-56-53(44)54(61)39-20-16-37(17-21-39)47-11-9-29-64-47/h8-11,14-25,28-30,33-34H,2-7,12-13,26-27,31-32H2,1H3,(H,57,58)(H,59,60).
What are the key properties of 6-[4-[3-(5-carboxypentoxy)-4-[[3-[4-(furan-2-yl)benzoyl]-1,2-oxazol-4-yl]methyl]phenyl]-2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid?
6-[4-[3-(5-carboxypentoxy)-4-[[3-[4-(furan-2-yl)benzoyl]-1,2-oxazol-4-yl]methyl]phenyl]-2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid has a molecular weight of 903.00 g/mol, XLogP of 12.29, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(5-carboxypentoxy)-4-[[3-[4-(furan-2-yl)benzoyl]-1,2-oxazol-4-yl]methyl]phenyl]-2-[[4-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 126583775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).