2-[5-[[2-[[[4-(furan-2-yl)phenyl]methyl-propan-2-ylamino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetic acid

C27H28N2O5 — CID 123499518

IUPAC2-[5-[[2-[[[4-(furan-2-yl)phenyl]methyl-propan-2-ylamino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetic acid
SMILESCC(C)N(Cc1ccc(-c2ccco2)cc1)Cc1ccccc1OCc1cc(CC(=O)O)no1
InChIInChI=1S/C27H28N2O5/c1-19(2)29(16-20-9-11-21(12-10-20)25-8-5-13-32-25)17-22-6-3-4-7-26(22)33-18-24-14-23(28-34-24)15-27(30)31/h3-14,19H,15-18H2,1-2H3,(H,30,31)
InChIKeyNSVVPGLMMKUTAQ-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.55
Rot. Bonds11

About 2-[5-[[2-[[[4-(furan-2-yl)phenyl]methyl-propan-2-ylamino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetic acid

2-[5-[[2-[[[4-(furan-2-yl)phenyl]methyl-propan-2-ylamino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetic acid (PubChem CID 123499518) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[5-[[2-[[[4-(furan-2-yl)phenyl]methyl-propan-2-ylamino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[2-[[[4-(furan-2-yl)phenyl]methyl-propan-2-ylamino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetic acid
PubChem CID123499518
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name2-[5-[[2-[[[4-(furan-2-yl)phenyl]methyl-propan-2-ylamino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetic acid
SMILESCC(C)N(Cc1ccc(-c2ccco2)cc1)Cc1ccccc1OCc1cc(CC(=O)O)no1
InChIInChI=1S/C27H28N2O5/c1-19(2)29(16-20-9-11-21(12-10-20)25-8-5-13-32-25)17-22-6-3-4-7-26(22)33-18-24-14-23(28-34-24)15-27(30)31/h3-14,19H,15-18H2,1-2H3,(H,30,31)
InChIKeyNSVVPGLMMKUTAQ-UHFFFAOYSA-N
XLogP5.55
TPSA88.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[[2-[[[4-(furan-2-yl)phenyl]methyl-propan-2-ylamino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-Benzhydryl-4-{[5-(2-furyl)isoxazol-3-yl]carbonyl}piperazine
CID 3241968
(E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1,2-oxazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 162648236
2-[2-(5-Phenyl-1,2-oxazol-3-yl)phenoxy]acetic acid
CID 13360093
(3-Ethoxyphenyl){methyl[(3-methylisoxazol-5-yl)methyl]amino}acetic acid
CID 72932050
2-[4-[3-(2-Methoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetic acid
CID 90675651
N-Benzyl-2-{[5-(furan-2-YL)-1,2-oxazol-3-YL]methoxy}-N-methylacetamide
CID 20906374
[5-(Furan-2-yl)-1,2-oxazol-3-yl]methyl 2-(2-methylphenoxy)acetate
CID 27894078
5-(2-Furyl)isoxazol-3-yl 2-(4-methylphenyl)pyrrolidinyl ketone
CID 45925035
N-benzyl-5-(furan-2-yl)-N,3-dimethyl-1,2-oxazole-4-carboxamide
CID 46096834
3-[4-[[8-[[5-Cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-3-fluorophenyl]furan-2-carboxylic acid
CID 165146954
2-(2-(5-Phenylisoxazol-3-yl)phenoxy)-2-methylpropanoic acid
CID 129885439
2-(4-(3-(2-Methoxyphenyl)isoxazole-5-yl)phenoxy)-2-methylpropanoic acid
CID 129885519

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-[[[4-(furan-2-yl)phenyl]methyl-propan-2-ylamino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetic acid?
The IUPAC name of 2-[5-[[2-[[[4-(furan-2-yl)phenyl]methyl-propan-2-ylamino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetic acid (CID 123499518) is 2-[5-[[2-[[[4-(furan-2-yl)phenyl]methyl-propan-2-ylamino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[2-[[[4-(furan-2-yl)phenyl]methyl-propan-2-ylamino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[2-[[[4-(furan-2-yl)phenyl]methyl-propan-2-ylamino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetic acid is CC(C)N(Cc1ccc(-c2ccco2)cc1)Cc1ccccc1OCc1cc(CC(=O)O)no1.
What is the InChIKey of 2-[5-[[2-[[[4-(furan-2-yl)phenyl]methyl-propan-2-ylamino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetic acid?
The InChIKey is NSVVPGLMMKUTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-19(2)29(16-20-9-11-21(12-10-20)25-8-5-13-32-25)17-22-6-3-4-7-26(22)33-18-24-14-23(28-34-24)15-27(30)31/h3-14,19H,15-18H2,1-2H3,(H,30,31).
What are the key properties of 2-[5-[[2-[[[4-(furan-2-yl)phenyl]methyl-propan-2-ylamino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetic acid?
2-[5-[[2-[[[4-(furan-2-yl)phenyl]methyl-propan-2-ylamino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetic acid has a molecular weight of 460.53 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-[[[4-(furan-2-yl)phenyl]methyl-propan-2-ylamino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetic acid is sourced from PubChem (CID 123499518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).