(3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one

C17H11BrO4 — CID 8861892

IUPAC(3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one
SMILESO=C1/C(=C/c2cc(Br)c3c(c2)OCO3)COc2ccccc21
InChIInChI=1S/C17H11BrO4/c18-13-6-10(7-15-17(13)22-9-21-15)5-11-8-20-14-4-2-1-3-12(14)16(11)19/h1-7H,8-9H2/b11-5+
InChIKeyPLLSUCXLDCADJZ-VZUCSPMQSA-N
MW359.18 g/mol
LogP3.84
Rot. Bonds1

About (3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one

(3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one (PubChem CID 8861892) has the molecular formula C17H11BrO4 and a molecular weight of 359.18 g/mol. Its IUPAC name is (3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one
PubChem CID8861892
Molecular FormulaC17H11BrO4
Molecular Weight359.18 g/mol
Exact Mass357.98
IUPAC Name(3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one
SMILESO=C1/C(=C/c2cc(Br)c3c(c2)OCO3)COc2ccccc21
InChIInChI=1S/C17H11BrO4/c18-13-6-10(7-15-17(13)22-9-21-15)5-11-8-20-14-4-2-1-3-12(14)16(11)19/h1-7H,8-9H2/b11-5+
InChIKeyPLLSUCXLDCADJZ-VZUCSPMQSA-N
XLogP3.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.84
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

3-[(4-bromophenyl)methylidene]chromen-4-one
CID 915612
3-[(4-fluorophenyl)methylidene]chromen-4-one
CID 901865
(3Z)-3-[(3-methylphenyl)methylidene]chromen-4-one
CID 2623286
(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 9185680
3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one
CID 2733028
3-[(4-phenoxyphenyl)methylidene]chromen-4-one
CID 4029259
3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one
CID 3533447
2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione
CID 7922038
N-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenyl]acetamide
CID 17391461
(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one
CID 2444531
(3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one
CID 139083777
3-benzylidene-1-benzofuran
CID 72960863

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one (CID 8861892) is (3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one is O=C1/C(=C/c2cc(Br)c3c(c2)OCO3)COc2ccccc21.
What is the InChIKey of (3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one?
The InChIKey is PLLSUCXLDCADJZ-VZUCSPMQSA-N. The full InChI is InChI=1S/C17H11BrO4/c18-13-6-10(7-15-17(13)22-9-21-15)5-11-8-20-14-4-2-1-3-12(14)16(11)19/h1-7H,8-9H2/b11-5+.
What are the key properties of (3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one?
(3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one has a molecular weight of 359.18 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one is sourced from PubChem (CID 8861892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).