[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate

C26H22BrNO5 — CID 19674600

IUPAC[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1OCC
InChIInChI=1S/C26H22BrNO5/c1-3-7-23(29)32-24-20(27)12-16(14-22(24)31-4-2)13-21-26(30)33-25(28-21)19-11-10-17-8-5-6-9-18(17)15-19/h5-6,8-15H,3-4,7H2,1-2H3/b21-13-
InChIKeyRDEPLUQQJJZCMS-BKUYFWCQSA-N
MW508.37 g/mol
LogP6.05
Rot. Bonds7

About [2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate

[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate (PubChem CID 19674600) has the molecular formula C26H22BrNO5 and a molecular weight of 508.37 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate.

Molecular Properties

Compound Name[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate
PubChem CID19674600
Molecular FormulaC26H22BrNO5
Molecular Weight508.37 g/mol
Exact Mass507.07
IUPAC Name[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1OCC
InChIInChI=1S/C26H22BrNO5/c1-3-7-23(29)32-24-20(27)12-16(14-22(24)31-4-2)13-21-26(30)33-25(28-21)19-11-10-17-8-5-6-9-18(17)15-19/h5-6,8-15H,3-4,7H2,1-2H3/b21-13-
InChIKeyRDEPLUQQJJZCMS-BKUYFWCQSA-N
XLogP6.05
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.37
LogP ≤ 56.05
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-bromo-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19665374
ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 19674884
[2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate
CID 19671123
[2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate
CID 19674602
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate
CID 19662780
[2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4029616
[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19664470
(4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 1353728
(4E)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 993841
[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-bromo-6-ethoxyphenyl] acetate
CID 19666203
(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674913
(4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672610

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate?
The IUPAC name of [2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate (CID 19674600) is [2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate.
What is the SMILES notation for [2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate?
The canonical SMILES for [2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate is CCCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1OCC.
What is the InChIKey of [2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate?
The InChIKey is RDEPLUQQJJZCMS-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H22BrNO5/c1-3-7-23(29)32-24-20(27)12-16(14-22(24)31-4-2)13-21-26(30)33-25(28-21)19-11-10-17-8-5-6-9-18(17)15-19/h5-6,8-15H,3-4,7H2,1-2H3/b21-13-.
What are the key properties of [2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate?
[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate has a molecular weight of 508.37 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate is sourced from PubChem (CID 19674600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).