[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate

C25H17BrClNO5 — CID 19669483

IUPAC[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate
SMILESCCOc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(Cl)c1OC(=O)c1ccccc1
InChIInChI=1S/C25H17BrClNO5/c1-2-31-21-14-15(12-19(27)22(21)32-24(29)16-8-4-3-5-9-16)13-20-25(30)33-23(28-20)17-10-6-7-11-18(17)26/h3-14H,2H2,1H3/b20-13-
InChIKeyGGNHNGCQRYPHEF-MOSHPQCFSA-N
MW526.77 g/mol
LogP6.06
Rot. Bonds6

About [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate

[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate (PubChem CID 19669483) has the molecular formula C25H17BrClNO5 and a molecular weight of 526.77 g/mol. Its IUPAC name is [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate
PubChem CID19669483
Molecular FormulaC25H17BrClNO5
Molecular Weight526.77 g/mol
Exact Mass525.00
IUPAC Name[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate
SMILESCCOc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(Cl)c1OC(=O)c1ccccc1
InChIInChI=1S/C25H17BrClNO5/c1-2-31-21-14-15(12-19(27)22(21)32-24(29)16-8-4-3-5-9-16)13-20-25(30)33-23(28-20)17-10-6-7-11-18(17)26/h3-14H,2H2,1H3/b20-13-
InChIKeyGGNHNGCQRYPHEF-MOSHPQCFSA-N
XLogP6.06
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 56.06
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

[4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 1049080
[2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19665621
[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662090
[2-chloro-6-ethoxy-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19663475
(4Z)-2-(2-bromophenyl)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669509
(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669439
[2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19668180
[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19669478
(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669295
(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669402
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] 2-methylbenzoate
CID 19669598
ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 19669537

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate?
The IUPAC name of [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate (CID 19669483) is [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate.
What is the SMILES notation for [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate?
The canonical SMILES for [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate is CCOc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(Cl)c1OC(=O)c1ccccc1.
What is the InChIKey of [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate?
The InChIKey is GGNHNGCQRYPHEF-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H17BrClNO5/c1-2-31-21-14-15(12-19(27)22(21)32-24(29)16-8-4-3-5-9-16)13-20-25(30)33-23(28-20)17-10-6-7-11-18(17)26/h3-14H,2H2,1H3/b20-13-.
What are the key properties of [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate?
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate has a molecular weight of 526.77 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate is sourced from PubChem (CID 19669483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).