(E)-6-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]-4-methylhex-4-enoic acid

C17H19NO4 — CID 25210968

IUPAC(E)-6-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]-4-methylhex-4-enoic acid
SMILESCOc1ccc(C/C=C(\C)CCC(=O)O)cc1-c1cnco1
InChIInChI=1S/C17H19NO4/c1-12(4-8-17(19)20)3-5-13-6-7-15(21-2)14(9-13)16-10-18-11-22-16/h3,6-7,9-11H,4-5,8H2,1-2H3,(H,19,20)/b12-3+
InChIKeyXXQQBVWZRNLYQX-KGVSQERTSA-N
MW301.34 g/mol
LogP3.70
Rot. Bonds7

About (E)-6-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]-4-methylhex-4-enoic acid

(E)-6-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]-4-methylhex-4-enoic acid (PubChem CID 25210968) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (E)-6-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]-4-methylhex-4-enoic acid
PubChem CID25210968
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(E)-6-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]-4-methylhex-4-enoic acid
SMILESCOc1ccc(C/C=C(\C)CCC(=O)O)cc1-c1cnco1
InChIInChI=1S/C17H19NO4/c1-12(4-8-17(19)20)3-5-13-6-7-15(21-2)14(9-13)16-10-18-11-22-16/h3,6-7,9-11H,4-5,8H2,1-2H3,(H,19,20)/b12-3+
InChIKeyXXQQBVWZRNLYQX-KGVSQERTSA-N
XLogP3.70
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]-4-methylhex-4-enoic acid (CID 25210968) is (E)-6-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]-4-methylhex-4-enoic acid is COc1ccc(C/C=C(\C)CCC(=O)O)cc1-c1cnco1.
What is the InChIKey of (E)-6-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]-4-methylhex-4-enoic acid?
The InChIKey is XXQQBVWZRNLYQX-KGVSQERTSA-N. The full InChI is InChI=1S/C17H19NO4/c1-12(4-8-17(19)20)3-5-13-6-7-15(21-2)14(9-13)16-10-18-11-22-16/h3,6-7,9-11H,4-5,8H2,1-2H3,(H,19,20)/b12-3+.
What are the key properties of (E)-6-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]-4-methylhex-4-enoic acid?
(E)-6-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]-4-methylhex-4-enoic acid has a molecular weight of 301.34 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 25210968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).