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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Related Compounds

[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate
CID 18527436
2-(4-tert-butylphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 3602642
methyl 2-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 19669906
2-(4-tert-butylphenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 3921731
2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 9052142
[2-acetyloxy-4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1098800
(4Z)-4-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 979146
2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 22110017
(4Z)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674899
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672980
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 920418
N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide
CID 1109259

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).