5-[6-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]furan-2-carbaldehyde

C20H13BrO5 — CID 169334872

IUPAC5-[6-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2cc3c(cc2C(=O)c2ccc(Br)cc2)OCCO3)o1
InChIInChI=1S/C20H13BrO5/c21-13-3-1-12(2-4-13)20(23)16-10-19-18(24-7-8-25-19)9-15(16)17-6-5-14(11-22)26-17/h1-6,9-11H,7-8H2
InChIKeyNCIHVOKRCMOVPQ-UHFFFAOYSA-N
MW413.22 g/mol
LogP4.52
Rot. Bonds4

About 5-[6-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]furan-2-carbaldehyde

5-[6-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]furan-2-carbaldehyde (PubChem CID 169334872) has the molecular formula C20H13BrO5 and a molecular weight of 413.22 g/mol. Its IUPAC name is 5-[6-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[6-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]furan-2-carbaldehyde
PubChem CID169334872
Molecular FormulaC20H13BrO5
Molecular Weight413.22 g/mol
Exact Mass411.99
IUPAC Name5-[6-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2cc3c(cc2C(=O)c2ccc(Br)cc2)OCCO3)o1
InChIInChI=1S/C20H13BrO5/c21-13-3-1-12(2-4-13)20(23)16-10-19-18(24-7-8-25-19)9-15(16)17-6-5-14(11-22)26-17/h1-6,9-11H,7-8H2
InChIKeyNCIHVOKRCMOVPQ-UHFFFAOYSA-N
XLogP4.52
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl)-[7-(furan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone
CID 168527511
5-(2-benzoyl-4-bromophenyl)furan-2-carbaldehyde
CID 169336137
(4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 3325153
5-(4-bromo-2-hydroxyphenyl)furan-2-carbaldehyde
CID 169331808
5-(5-acetyl-2-bromophenyl)furan-2-carbaldehyde
CID 169335903
5-[2-(4-chlorobenzoyl)-4-methoxyphenyl]furan-2-carbaldehyde
CID 169335865
(2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide
CID 41285134
5-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)furan-2-carbaldehyde
CID 169332550
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 43629621
(2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116591847
5-(4-bromo-2,6-diiodophenyl)furan-2-carbaldehyde
CID 169333081
N'-(4-bromobenzoyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 1283505

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]furan-2-carbaldehyde?
The IUPAC name of 5-[6-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]furan-2-carbaldehyde (CID 169334872) is 5-[6-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[6-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]furan-2-carbaldehyde?
The canonical SMILES for 5-[6-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]furan-2-carbaldehyde is O=Cc1ccc(-c2cc3c(cc2C(=O)c2ccc(Br)cc2)OCCO3)o1.
What is the InChIKey of 5-[6-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]furan-2-carbaldehyde?
The InChIKey is NCIHVOKRCMOVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrO5/c21-13-3-1-12(2-4-13)20(23)16-10-19-18(24-7-8-25-19)9-15(16)17-6-5-14(11-22)26-17/h1-6,9-11H,7-8H2.
What are the key properties of 5-[6-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]furan-2-carbaldehyde?
5-[6-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]furan-2-carbaldehyde has a molecular weight of 413.22 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]furan-2-carbaldehyde is sourced from PubChem (CID 169334872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).