ethyl (2Z)-2-(4-bromo-3-phenylisochromen-1-ylidene)acetate

C19H15BrO3 — CID 177388598

IUPACethyl (2Z)-2-(4-bromo-3-phenylisochromen-1-ylidene)acetate
SMILESCCOC(=O)/C=C1\OC(c2ccccc2)=C(Br)c2ccccc21
InChIInChI=1S/C19H15BrO3/c1-2-22-17(21)12-16-14-10-6-7-11-15(14)18(20)19(23-16)13-8-4-3-5-9-13/h3-12H,2H2,1H3/b16-12-
InChIKeyARVDWJJFTBXVSP-VBKFSLOCSA-N
MW371.23 g/mol
LogP4.84
Rot. Bonds3

About ethyl (2Z)-2-(4-bromo-3-phenylisochromen-1-ylidene)acetate

ethyl (2Z)-2-(4-bromo-3-phenylisochromen-1-ylidene)acetate (PubChem CID 177388598) has the molecular formula C19H15BrO3 and a molecular weight of 371.23 g/mol. Its IUPAC name is ethyl (2Z)-2-(4-bromo-3-phenylisochromen-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(4-bromo-3-phenylisochromen-1-ylidene)acetate
PubChem CID177388598
Molecular FormulaC19H15BrO3
Molecular Weight371.23 g/mol
Exact Mass370.02
IUPAC Nameethyl (2Z)-2-(4-bromo-3-phenylisochromen-1-ylidene)acetate
SMILESCCOC(=O)/C=C1\OC(c2ccccc2)=C(Br)c2ccccc21
InChIInChI=1S/C19H15BrO3/c1-2-22-17(21)12-16-14-10-6-7-11-15(14)18(20)19(23-16)13-8-4-3-5-9-13/h3-12H,2H2,1H3/b16-12-
InChIKeyARVDWJJFTBXVSP-VBKFSLOCSA-N
XLogP4.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate
CID 125464108
ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate
CID 13056247
ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate
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CID 86585374
ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate
CID 125464204
ethyl (E)-3-(2,4-diphenylnaphthalen-1-yl)prop-2-enoate
CID 102265861
ethyl (2Z)-2-(3-phenyl-2H-1,2,4-oxadiazin-5-ylidene)acetate
CID 12831052
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
ethyl (E)-3-(2-methoxy-6-phenylphenyl)prop-2-enoate
CID 102081965
ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate
CID 66552327

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(4-bromo-3-phenylisochromen-1-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(4-bromo-3-phenylisochromen-1-ylidene)acetate (CID 177388598) is ethyl (2Z)-2-(4-bromo-3-phenylisochromen-1-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(4-bromo-3-phenylisochromen-1-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(4-bromo-3-phenylisochromen-1-ylidene)acetate is CCOC(=O)/C=C1\OC(c2ccccc2)=C(Br)c2ccccc21.
What is the InChIKey of ethyl (2Z)-2-(4-bromo-3-phenylisochromen-1-ylidene)acetate?
The InChIKey is ARVDWJJFTBXVSP-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H15BrO3/c1-2-22-17(21)12-16-14-10-6-7-11-15(14)18(20)19(23-16)13-8-4-3-5-9-13/h3-12H,2H2,1H3/b16-12-.
What are the key properties of ethyl (2Z)-2-(4-bromo-3-phenylisochromen-1-ylidene)acetate?
ethyl (2Z)-2-(4-bromo-3-phenylisochromen-1-ylidene)acetate has a molecular weight of 371.23 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(4-bromo-3-phenylisochromen-1-ylidene)acetate is sourced from PubChem (CID 177388598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).