4-butan-2-yloxy-2-[[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methoxy]-6-methylbenzoic acid

C31H32FNO6 — CID 68583935

IUPAC4-butan-2-yloxy-2-[[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methoxy]-6-methylbenzoic acid
SMILESCCC(C)Oc1cc(C)c(C(=O)O)c(OCc2ccc(OCCc3nc(-c4ccc(F)cc4)oc3C)cc2)c1
InChIInChI=1S/C31H32FNO6/c1-5-20(3)38-26-16-19(2)29(31(34)35)28(17-26)37-18-22-6-12-25(13-7-22)36-15-14-27-21(4)39-30(33-27)23-8-10-24(32)11-9-23/h6-13,16-17,20H,5,14-15,18H2,1-4H3,(H,34,35)
InChIKeyPFOCDSMDQONHAT-UHFFFAOYSA-N
MW533.60 g/mol
LogP7.17
Rot. Bonds12

About 4-butan-2-yloxy-2-[[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methoxy]-6-methylbenzoic acid

4-butan-2-yloxy-2-[[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methoxy]-6-methylbenzoic acid (PubChem CID 68583935) has the molecular formula C31H32FNO6 and a molecular weight of 533.60 g/mol. Its IUPAC name is 4-butan-2-yloxy-2-[[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methoxy]-6-methylbenzoic acid.

Molecular Properties

Compound Name4-butan-2-yloxy-2-[[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methoxy]-6-methylbenzoic acid
PubChem CID68583935
Molecular FormulaC31H32FNO6
Molecular Weight533.60 g/mol
Exact Mass533.22
IUPAC Name4-butan-2-yloxy-2-[[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methoxy]-6-methylbenzoic acid
SMILESCCC(C)Oc1cc(C)c(C(=O)O)c(OCc2ccc(OCCc3nc(-c4ccc(F)cc4)oc3C)cc2)c1
InChIInChI=1S/C31H32FNO6/c1-5-20(3)38-26-16-19(2)29(31(34)35)28(17-26)37-18-22-6-12-25(13-7-22)36-15-14-27-21(4)39-30(33-27)23-8-10-24(32)11-9-23/h6-13,16-17,20H,5,14-15,18H2,1-4H3,(H,34,35)
InChIKeyPFOCDSMDQONHAT-UHFFFAOYSA-N
XLogP7.17
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-2-[[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methoxy]-6-methylbenzoic acid?
The IUPAC name of 4-butan-2-yloxy-2-[[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methoxy]-6-methylbenzoic acid (CID 68583935) is 4-butan-2-yloxy-2-[[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methoxy]-6-methylbenzoic acid.
What is the SMILES notation for 4-butan-2-yloxy-2-[[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methoxy]-6-methylbenzoic acid?
The canonical SMILES for 4-butan-2-yloxy-2-[[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methoxy]-6-methylbenzoic acid is CCC(C)Oc1cc(C)c(C(=O)O)c(OCc2ccc(OCCc3nc(-c4ccc(F)cc4)oc3C)cc2)c1.
What is the InChIKey of 4-butan-2-yloxy-2-[[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methoxy]-6-methylbenzoic acid?
The InChIKey is PFOCDSMDQONHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO6/c1-5-20(3)38-26-16-19(2)29(31(34)35)28(17-26)37-18-22-6-12-25(13-7-22)36-15-14-27-21(4)39-30(33-27)23-8-10-24(32)11-9-23/h6-13,16-17,20H,5,14-15,18H2,1-4H3,(H,34,35).
What are the key properties of 4-butan-2-yloxy-2-[[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methoxy]-6-methylbenzoic acid?
4-butan-2-yloxy-2-[[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methoxy]-6-methylbenzoic acid has a molecular weight of 533.60 g/mol, XLogP of 7.17, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-2-[[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methoxy]-6-methylbenzoic acid is sourced from PubChem (CID 68583935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).