2-[2-methyl-4-[[4-[4-(2-methylpropoxy)phenyl]-5-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid

C35H33NO6 — CID 58990344

IUPAC2-[2-methyl-4-[[4-[4-(2-methylpropoxy)phenyl]-5-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(OCC(C)C)cc3)c(-c3ccc(-c4ccccc4)cc3)o2)ccc1OCC(=O)O
InChIInChI=1S/C35H33NO6/c1-23(2)20-39-29-15-13-27(14-16-29)34-35(28-11-9-26(10-12-28)25-7-5-4-6-8-25)42-32(36-34)21-40-30-17-18-31(24(3)19-30)41-22-33(37)38/h4-19,23H,20-22H2,1-3H3,(H,37,38)
InChIKeyGIMSMRRKKSHCIU-UHFFFAOYSA-N
MW563.65 g/mol
LogP8.06
Rot. Bonds12

About 2-[2-methyl-4-[[4-[4-(2-methylpropoxy)phenyl]-5-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid

2-[2-methyl-4-[[4-[4-(2-methylpropoxy)phenyl]-5-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 58990344) has the molecular formula C35H33NO6 and a molecular weight of 563.65 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-[4-(2-methylpropoxy)phenyl]-5-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-[4-(2-methylpropoxy)phenyl]-5-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
PubChem CID58990344
Molecular FormulaC35H33NO6
Molecular Weight563.65 g/mol
Exact Mass563.23
IUPAC Name2-[2-methyl-4-[[4-[4-(2-methylpropoxy)phenyl]-5-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(OCC(C)C)cc3)c(-c3ccc(-c4ccccc4)cc3)o2)ccc1OCC(=O)O
InChIInChI=1S/C35H33NO6/c1-23(2)20-39-29-15-13-27(14-16-29)34-35(28-11-9-26(10-12-28)25-7-5-4-6-8-25)42-32(36-34)21-40-30-17-18-31(24(3)19-30)41-22-33(37)38/h4-19,23H,20-22H2,1-3H3,(H,37,38)
InChIKeyGIMSMRRKKSHCIU-UHFFFAOYSA-N
XLogP8.06
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-[4-(2-methylpropoxy)phenyl]-5-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-[4-(2-methylpropoxy)phenyl]-5-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid (CID 58990344) is 2-[2-methyl-4-[[4-[4-(2-methylpropoxy)phenyl]-5-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-[4-(2-methylpropoxy)phenyl]-5-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-[4-(2-methylpropoxy)phenyl]-5-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2nc(-c3ccc(OCC(C)C)cc3)c(-c3ccc(-c4ccccc4)cc3)o2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-[4-(2-methylpropoxy)phenyl]-5-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is GIMSMRRKKSHCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO6/c1-23(2)20-39-29-15-13-27(14-16-29)34-35(28-11-9-26(10-12-28)25-7-5-4-6-8-25)42-32(36-34)21-40-30-17-18-31(24(3)19-30)41-22-33(37)38/h4-19,23H,20-22H2,1-3H3,(H,37,38).
What are the key properties of 2-[2-methyl-4-[[4-[4-(2-methylpropoxy)phenyl]-5-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[4-[4-(2-methylpropoxy)phenyl]-5-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 563.65 g/mol, XLogP of 8.06, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-[4-(2-methylpropoxy)phenyl]-5-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 58990344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).