(4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one

C19H14Br2ClNO3 — CID 21216721

IUPAC(4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCOc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccccc2Cl)OC1=O
InChIInChI=1S/C19H14Br2ClNO3/c1-2-7-25-17-11(8-12(20)10-14(17)21)9-16-19(24)26-18(23-16)13-5-3-4-6-15(13)22/h3-6,8-10H,2,7H2,1H3/b16-9-
InChIKeyFMMAYXZHNCYOMR-SXGWCWSVSA-N
MW499.59 g/mol
LogP6.00
Rot. Bonds5

About (4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 21216721) has the molecular formula C19H14Br2ClNO3 and a molecular weight of 499.59 g/mol. Its IUPAC name is (4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID21216721
Molecular FormulaC19H14Br2ClNO3
Molecular Weight499.59 g/mol
Exact Mass496.90
IUPAC Name(4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCOc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccccc2Cl)OC1=O
InChIInChI=1S/C19H14Br2ClNO3/c1-2-7-25-17-11(8-12(20)10-14(17)21)9-16-19(24)26-18(23-16)13-5-3-4-6-15(13)22/h3-6,8-10H,2,7H2,1H3/b16-9-
InChIKeyFMMAYXZHNCYOMR-SXGWCWSVSA-N
XLogP6.00
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875062
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670036
(4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669489
[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 126198706
(4Z)-2-(2-chlorophenyl)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664178
(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216669
(4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667755
(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216687
(4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19673862
(4Z)-4-[(3-bromo-5-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216676
(4Z)-2-(2-chlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19664388
4-(anthracen-9-ylmethylidene)-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 3538357

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 21216721) is (4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCOc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccccc2Cl)OC1=O.
What is the InChIKey of (4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is FMMAYXZHNCYOMR-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H14Br2ClNO3/c1-2-7-25-17-11(8-12(20)10-14(17)21)9-16-19(24)26-18(23-16)13-5-3-4-6-15(13)22/h3-6,8-10H,2,7H2,1H3/b16-9-.
What are the key properties of (4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 499.59 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 21216721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).