2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid

C23H23NO6 — CID 9052018

IUPAC2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCC(=O)O
InChIInChI=1S/C23H23NO6/c1-23(2,3)16-8-6-15(7-9-16)21-24-17(22(27)30-21)11-14-5-10-18(19(12-14)28-4)29-13-20(25)26/h5-12H,13H2,1-4H3,(H,25,26)/b17-11-
InChIKeyFVTOFQYSZNMAAE-BOPFTXTBSA-N
MW409.44 g/mol
LogP3.80
Rot. Bonds6

About 2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid

2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 9052018) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
PubChem CID9052018
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCC(=O)O
InChIInChI=1S/C23H23NO6/c1-23(2,3)16-8-6-15(7-9-16)21-24-17(22(27)30-21)11-14-5-10-18(19(12-14)28-4)29-13-20(25)26/h5-12H,13H2,1-4H3,(H,25,26)/b17-11-
InChIKeyFVTOFQYSZNMAAE-BOPFTXTBSA-N
XLogP3.80
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 9052018) is 2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid is COc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is FVTOFQYSZNMAAE-BOPFTXTBSA-N. The full InChI is InChI=1S/C23H23NO6/c1-23(2,3)16-8-6-15(7-9-16)21-24-17(22(27)30-21)11-14-5-10-18(19(12-14)28-4)29-13-20(25)26/h5-12H,13H2,1-4H3,(H,25,26)/b17-11-.
What are the key properties of 2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 409.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 9052018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).