7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

C15H14BrClO3 — CID 114822441

IUPAC7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1cc(C(Cl)c2cc3c(cc2Br)OCCCO3)co1
InChIInChI=1S/C15H14BrClO3/c1-9-5-10(8-20-9)15(17)11-6-13-14(7-12(11)16)19-4-2-3-18-13/h5-8,15H,2-4H2,1H3
InChIKeyUNAHUMDPGRLNSO-UHFFFAOYSA-N
MW357.63 g/mol
LogP4.84
Rot. Bonds2

About 7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 114822441) has the molecular formula C15H14BrClO3 and a molecular weight of 357.63 g/mol. Its IUPAC name is 7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID114822441
Molecular FormulaC15H14BrClO3
Molecular Weight357.63 g/mol
Exact Mass355.98
IUPAC Name7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1cc(C(Cl)c2cc3c(cc2Br)OCCCO3)co1
InChIInChI=1S/C15H14BrClO3/c1-9-5-10(8-20-9)15(17)11-6-13-14(7-12(11)16)19-4-2-3-18-13/h5-8,15H,2-4H2,1H3
InChIKeyUNAHUMDPGRLNSO-UHFFFAOYSA-N
XLogP4.84
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.63
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 114822442
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylfuran-3-yl)methanamine
CID 114819851
7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433244
7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79808947
6-bromo-7-[chloro-(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433335
7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81111855
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
6-bromo-7-[chloro-(3,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432985
6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61084213
7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433286
7-[(3-bromo-4-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81460256

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 114822441) is 7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is Cc1cc(C(Cl)c2cc3c(cc2Br)OCCCO3)co1.
What is the InChIKey of 7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is UNAHUMDPGRLNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClO3/c1-9-5-10(8-20-9)15(17)11-6-13-14(7-12(11)16)19-4-2-3-18-13/h5-8,15H,2-4H2,1H3.
What are the key properties of 7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 357.63 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 114822441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).