(4Z)-4-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one

C18H12BrNO5 — CID 9312650

IUPAC(4Z)-4-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C\c3cc(Br)c4c(c3)OCO4)C(=O)O2)cc1
InChIInChI=1S/C18H12BrNO5/c1-22-12-4-2-11(3-5-12)17-20-14(18(21)25-17)7-10-6-13(19)16-15(8-10)23-9-24-16/h2-8H,9H2,1H3/b14-7-
InChIKeyFFYXMJVFPNJNMK-AUWJEWJLSA-N
MW402.20 g/mol
LogP3.53
Rot. Bonds3

About (4Z)-4-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one

(4Z)-4-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one (PubChem CID 9312650) has the molecular formula C18H12BrNO5 and a molecular weight of 402.20 g/mol. Its IUPAC name is (4Z)-4-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
PubChem CID9312650
Molecular FormulaC18H12BrNO5
Molecular Weight402.20 g/mol
Exact Mass400.99
IUPAC Name(4Z)-4-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C\c3cc(Br)c4c(c3)OCO4)C(=O)O2)cc1
InChIInChI=1S/C18H12BrNO5/c1-22-12-4-2-11(3-5-12)17-20-14(18(21)25-17)7-10-6-13(19)16-15(8-10)23-9-24-16/h2-8H,9H2,1H3/b14-7-
InChIKeyFFYXMJVFPNJNMK-AUWJEWJLSA-N
XLogP3.53
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 691346
(4Z)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6214719
4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 4816005
(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6060188
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
CID 17493413
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 979107
2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
CID 73394467
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
(4Z)-2-(4-ethoxyphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
CID 26497278
(4Z)-2-(4-methoxyphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 9312649
(4Z)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 9312688
(4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 9394541

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one (CID 9312650) is (4Z)-4-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one is COc1ccc(C2=N/C(=C\c3cc(Br)c4c(c3)OCO4)C(=O)O2)cc1.
What is the InChIKey of (4Z)-4-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is FFYXMJVFPNJNMK-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H12BrNO5/c1-22-12-4-2-11(3-5-12)17-20-14(18(21)25-17)7-10-6-13(19)16-15(8-10)23-9-24-16/h2-8H,9H2,1H3/b14-7-.
What are the key properties of (4Z)-4-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 402.20 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 9312650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).