2-methyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid

C20H25NO5 — CID 10109101

IUPAC2-methyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCCCC1COC(C)(C(=O)O)OC1
InChIInChI=1S/C20H25NO5/c1-14-17(21-18(26-14)16-9-4-3-5-10-16)11-7-6-8-15-12-24-20(2,19(22)23)25-13-15/h3-5,9-10,15H,6-8,11-13H2,1-2H3,(H,22,23)
InChIKeyCKMOMMWDPGJJAW-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.83
Rot. Bonds7

About 2-methyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid

2-methyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 10109101) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-methyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid
PubChem CID10109101
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name2-methyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCCCC1COC(C)(C(=O)O)OC1
InChIInChI=1S/C20H25NO5/c1-14-17(21-18(26-14)16-9-4-3-5-10-16)11-7-6-8-15-12-24-20(2,19(22)23)25-13-15/h3-5,9-10,15H,6-8,11-13H2,1-2H3,(H,22,23)
InChIKeyCKMOMMWDPGJJAW-UHFFFAOYSA-N
XLogP3.83
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid with MolForge

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Related Compounds

Oxaprozin
CID 4614
Romazarit
CID 71321
5-Methyl-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 318533
Oxazole, 2-methyl-4,5-diphenyl-
CID 139703
LY-465608
CID 9890319
Phenylpropanoic acid derivative, 56
CID 10164032
Phenylpropanoic acid derivative, 57
CID 10164033
FR-181157
CID 23685469
Dimethyl 4-(2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy)benzylmalonate
CID 6918417
2-Methoxycarbonyl-3-[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]phenyl]propionic acid
CID 9866203
(S)-2-Methyl-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-phenoxy-propionic acid
CID 10004270
2-Ethoxycarbonyl-3-[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]phenyl]propionic acid
CID 10788402

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid (CID 10109101) is 2-methyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCCCC1COC(C)(C(=O)O)OC1.
What is the InChIKey of 2-methyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is CKMOMMWDPGJJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-14-17(21-18(26-14)16-9-4-3-5-10-16)11-7-6-8-15-12-24-20(2,19(22)23)25-13-15/h3-5,9-10,15H,6-8,11-13H2,1-2H3,(H,22,23).
What are the key properties of 2-methyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 359.42 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 10109101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).