(E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid

C16H17NO4 — CID 115957207

IUPAC(E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cccc(/C=C/C(=O)O)c1OCc1c(C)noc1C
InChIInChI=1S/C16H17NO4/c1-10-5-4-6-13(7-8-15(18)19)16(10)20-9-14-11(2)17-21-12(14)3/h4-8H,9H2,1-3H3,(H,18,19)/b8-7+
InChIKeyIJPNXTPFMCTURU-BQYQJAHWSA-N
MW287.31 g/mol
LogP3.28
Rot. Bonds5

About (E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid

(E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid (PubChem CID 115957207) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid
PubChem CID115957207
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cccc(/C=C/C(=O)O)c1OCc1c(C)noc1C
InChIInChI=1S/C16H17NO4/c1-10-5-4-6-13(7-8-15(18)19)16(10)20-9-14-11(2)17-21-12(14)3/h4-8H,9H2,1-3H3,(H,18,19)/b8-7+
InChIKeyIJPNXTPFMCTURU-BQYQJAHWSA-N
XLogP3.28
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 97301415
(E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115957332
(E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957279
(Z)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 97305645
(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112614415
(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957240
(E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 115957239
3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 61391170
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]ethanamine
CID 112614814
(E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957323
(Z)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
CID 177394231
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-phenylmethanone
CID 18074313

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid (CID 115957207) is (E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid is Cc1cccc(/C=C/C(=O)O)c1OCc1c(C)noc1C.
What is the InChIKey of (E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid?
The InChIKey is IJPNXTPFMCTURU-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-5-4-6-13(7-8-15(18)19)16(10)20-9-14-11(2)17-21-12(14)3/h4-8H,9H2,1-3H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid?
(E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 287.31 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 115957207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).