3-[4-[2-[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid

C28H29NO5 — CID 18003543

IUPAC3-[4-[2-[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid
SMILESCOC(Cc1ccc(OCCc2nc(-c3cc(C)cc(C)c3)oc2C)c2ccccc12)C(=O)O
InChIInChI=1S/C28H29NO5/c1-17-13-18(2)15-21(14-17)27-29-24(19(3)34-27)11-12-33-25-10-9-20(16-26(32-4)28(30)31)22-7-5-6-8-23(22)25/h5-10,13-15,26H,11-12,16H2,1-4H3,(H,30,31)
InChIKeyVKCAWPUDKQTBAP-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.68
Rot. Bonds9

About 3-[4-[2-[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid

3-[4-[2-[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid (PubChem CID 18003543) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 3-[4-[2-[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid
PubChem CID18003543
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name3-[4-[2-[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid
SMILESCOC(Cc1ccc(OCCc2nc(-c3cc(C)cc(C)c3)oc2C)c2ccccc12)C(=O)O
InChIInChI=1S/C28H29NO5/c1-17-13-18(2)15-21(14-17)27-29-24(19(3)34-27)11-12-33-25-10-9-20(16-26(32-4)28(30)31)22-7-5-6-8-23(22)25/h5-10,13-15,26H,11-12,16H2,1-4H3,(H,30,31)
InChIKeyVKCAWPUDKQTBAP-UHFFFAOYSA-N
XLogP5.68
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid
CID 18003571
(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid
CID 44591752
2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid
CID 18003605
(2S)-2-ethoxy-3-[3-methoxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10273971
(2S)-2-ethoxy-3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10201568
2-ethoxy-3-[3-methoxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 18003547
(4S)-4-benzyl-3-[(2S)-2-methoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]propanoyl]-1,3-oxazolidin-2-one
CID 20599097
2-ethoxy-6-[5-methoxy-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hex-5-enoic acid
CID 69246660
2-ethoxy-3-[2-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
CID 22273882
2-ethoxy-3-[4-[3-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]propoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 18003467
3-(4-hydroxynaphthalen-1-yl)-2-methoxypropanoic acid
CID 18003437
5-methyl-4-(2-naphthalen-1-yloxyethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 151600448

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid (CID 18003543) is 3-[4-[2-[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid is COC(Cc1ccc(OCCc2nc(-c3cc(C)cc(C)c3)oc2C)c2ccccc12)C(=O)O.
What is the InChIKey of 3-[4-[2-[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid?
The InChIKey is VKCAWPUDKQTBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-17-13-18(2)15-21(14-17)27-29-24(19(3)34-27)11-12-33-25-10-9-20(16-26(32-4)28(30)31)22-7-5-6-8-23(22)25/h5-10,13-15,26H,11-12,16H2,1-4H3,(H,30,31).
What are the key properties of 3-[4-[2-[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid?
3-[4-[2-[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid has a molecular weight of 459.54 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid is sourced from PubChem (CID 18003543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).