7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

C18H19BrO2 — CID 63438185

IUPAC7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1cc(C)cc(C(Br)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C18H19BrO2/c1-12-8-13(2)10-15(9-12)18(19)14-4-5-16-17(11-14)21-7-3-6-20-16/h4-5,8-11,18H,3,6-7H2,1-2H3
InChIKeyCPTFFVKYLAVRDB-UHFFFAOYSA-N
MW347.25 g/mol
LogP4.95
Rot. Bonds2

About 7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 63438185) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is 7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID63438185
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1cc(C)cc(C(Br)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C18H19BrO2/c1-12-8-13(2)10-15(9-12)18(19)14-4-5-16-17(11-14)21-7-3-6-20-16/h4-5,8-11,18H,3,6-7H2,1-2H3
InChIKeyCPTFFVKYLAVRDB-UHFFFAOYSA-N
XLogP4.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[chloro-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429848
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
7-[bromo-(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437501
7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 61097278
7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437497
(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 104851088
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479
7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61098077
6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61096293
7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 80538784
7-[bromo-(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437448
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine
CID 43482090

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 63438185) is 7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is Cc1cc(C)cc(C(Br)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is CPTFFVKYLAVRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-12-8-13(2)10-15(9-12)18(19)14-4-5-16-17(11-14)21-7-3-6-20-16/h4-5,8-11,18H,3,6-7H2,1-2H3.
What are the key properties of 7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 347.25 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 63438185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).