(4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one

C19H10BrNO4 — CID 6512926

IUPAC(4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Br)c2)=N/C1=C\c1coc2ccccc2c1=O
InChIInChI=1S/C19H10BrNO4/c20-13-5-3-4-11(8-13)18-21-15(19(23)25-18)9-12-10-24-16-7-2-1-6-14(16)17(12)22/h1-10H/b15-9-
InChIKeyRDKVDUVYYQKUGB-DHDCSXOGSA-N
MW396.20 g/mol
LogP3.90
Rot. Bonds2

About (4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 6512926) has the molecular formula C19H10BrNO4 and a molecular weight of 396.20 g/mol. Its IUPAC name is (4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
PubChem CID6512926
Molecular FormulaC19H10BrNO4
Molecular Weight396.20 g/mol
Exact Mass394.98
IUPAC Name(4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Br)c2)=N/C1=C\c1coc2ccccc2c1=O
InChIInChI=1S/C19H10BrNO4/c20-13-5-3-4-11(8-13)18-21-15(19(23)25-18)9-12-10-24-16-7-2-1-6-14(16)17(12)22/h1-10H/b15-9-
InChIKeyRDKVDUVYYQKUGB-DHDCSXOGSA-N
XLogP3.90
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 4083180
2-(4-chlorophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 4203641
(4Z)-2-(4-chlorophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 6523640
2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 5056371
(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2302615
(4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 6990824
(4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 6139074
(4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6523197
2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 3391184
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722
2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5041455
2-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875015

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one (CID 6512926) is (4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2cccc(Br)c2)=N/C1=C\c1coc2ccccc2c1=O.
What is the InChIKey of (4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is RDKVDUVYYQKUGB-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H10BrNO4/c20-13-5-3-4-11(8-13)18-21-15(19(23)25-18)9-12-10-24-16-7-2-1-6-14(16)17(12)22/h1-10H/b15-9-.
What are the key properties of (4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 396.20 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6512926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).