[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate

C24H25NO5 — CID 18527436

IUPAC[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1OC
InChIInChI=1S/C24H25NO5/c1-6-21(26)29-19-12-7-15(14-20(19)28-5)13-18-23(27)30-22(25-18)16-8-10-17(11-9-16)24(2,3)4/h7-14H,6H2,1-5H3/b18-13-
InChIKeyHOYNKBNOGYGHKQ-AQTBWJFISA-N
MW407.47 g/mol
LogP4.65
Rot. Bonds5

About [4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate

[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate (PubChem CID 18527436) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate
PubChem CID18527436
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1OC
InChIInChI=1S/C24H25NO5/c1-6-21(26)29-19-12-7-15(14-20(19)28-5)13-18-23(27)30-22(25-18)16-8-10-17(11-9-16)24(2,3)4/h7-14H,6H2,1-5H3/b18-13-
InChIKeyHOYNKBNOGYGHKQ-AQTBWJFISA-N
XLogP4.65
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 9052018
[2-acetyloxy-4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1098800
[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 6488436
[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667791
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate
CID 19672659
2-(4-tert-butylphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 3602642
2-(4-tert-butylphenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 3921731
[4-[(E)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 1004743
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 19663031
[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate
CID 19671673
[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662083
[2-methoxy-5-[(Z)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] propanoate
CID 1206056

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate?
The IUPAC name of [4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate (CID 18527436) is [4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate.
What is the SMILES notation for [4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate?
The canonical SMILES for [4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate is CCC(=O)Oc1ccc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1OC.
What is the InChIKey of [4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate?
The InChIKey is HOYNKBNOGYGHKQ-AQTBWJFISA-N. The full InChI is InChI=1S/C24H25NO5/c1-6-21(26)29-19-12-7-15(14-20(19)28-5)13-18-23(27)30-22(25-18)16-8-10-17(11-9-16)24(2,3)4/h7-14H,6H2,1-5H3/b18-13-.
What are the key properties of [4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate?
[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate has a molecular weight of 407.47 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate is sourced from PubChem (CID 18527436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).