5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine

C16H23BrO3 — CID 62736375

IUPAC5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine
SMILESCCCOc1cc2c(cc1OCCC)C(Br)COCC2
InChIInChI=1S/C16H23BrO3/c1-3-6-19-15-9-12-5-8-18-11-14(17)13(12)10-16(15)20-7-4-2/h9-10,14H,3-8,11H2,1-2H3
InChIKeyBSGAVJUMEPQJGJ-UHFFFAOYSA-N
MW343.26 g/mol
LogP4.27
Rot. Bonds6

About 5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine

5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine (PubChem CID 62736375) has the molecular formula C16H23BrO3 and a molecular weight of 343.26 g/mol. Its IUPAC name is 5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine.

Molecular Properties

Compound Name5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine
PubChem CID62736375
Molecular FormulaC16H23BrO3
Molecular Weight343.26 g/mol
Exact Mass342.08
IUPAC Name5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine
SMILESCCCOc1cc2c(cc1OCCC)C(Br)COCC2
InChIInChI=1S/C16H23BrO3/c1-3-6-19-15-9-12-5-8-18-11-14(17)13(12)10-16(15)20-7-4-2/h9-10,14H,3-8,11H2,1-2H3
InChIKeyBSGAVJUMEPQJGJ-UHFFFAOYSA-N
XLogP4.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 54.27
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

5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62735463
5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine
CID 62737114
7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 62943696
5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63513543
1-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dipropoxy-1,2,3,4-tetrahydroisoquinoline
CID 22158168
2,3,6,7,10,11-hexapropoxytriphenylene
CID 15531608
5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene
CID 20522860
2,3,6,7-tetrapropoxyanthracene
CID 102343273
6,7-dipropoxy-3,4-dihydro-2H-naphthalen-1-one
CID 10084070
(1S)-4-methyl-6,7-dipropoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 115417778
2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 62731892
(3,4-dipropoxyphenyl)-[(3S)-3-methylmorpholin-4-yl]methanone
CID 51938117

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine?
The IUPAC name of 5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine (CID 62736375) is 5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine.
What is the SMILES notation for 5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine?
The canonical SMILES for 5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine is CCCOc1cc2c(cc1OCCC)C(Br)COCC2.
What is the InChIKey of 5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine?
The InChIKey is BSGAVJUMEPQJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3/c1-3-6-19-15-9-12-5-8-18-11-14(17)13(12)10-16(15)20-7-4-2/h9-10,14H,3-8,11H2,1-2H3.
What are the key properties of 5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine?
5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine has a molecular weight of 343.26 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine is sourced from PubChem (CID 62736375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).