(3-bromophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone

C17H15BrO2 — CID 10088060

IUPAC(3-bromophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
SMILESO=C(c1cccc(Br)c1)c1ccc2c(c1)CCCCO2
InChIInChI=1S/C17H15BrO2/c18-15-6-3-5-13(11-15)17(19)14-7-8-16-12(10-14)4-1-2-9-20-16/h3,5-8,10-11H,1-2,4,9H2
InChIKeyKLQTWLXLKUESRX-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.40
Rot. Bonds2

About (3-bromophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone

(3-bromophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone (PubChem CID 10088060) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is (3-bromophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone.

Molecular Properties

Compound Name(3-bromophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
PubChem CID10088060
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name(3-bromophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
SMILESO=C(c1cccc(Br)c1)c1ccc2c(c1)CCCCO2
InChIInChI=1S/C17H15BrO2/c18-15-6-3-5-13(11-15)17(19)14-7-8-16-12(10-14)4-1-2-9-20-16/h3,5-8,10-11H,1-2,4,9H2
InChIKeyKLQTWLXLKUESRX-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dihydro-2H-chromen-6-yl-(3-methylphenyl)methanone
CID 54908650
2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide
CID 118096760
3,4-dihydro-2H-chromen-6-yl-(3,4,5-trifluorophenyl)methanone
CID 63187549
2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone
CID 82242395
(2,4-dibromophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 107944745
(2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
CID 82251883
2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 116827170
3,4-dihydro-2H-chromen-6-yl-(2,4,6-trifluorophenyl)methanone
CID 65101149
3,4-dihydro-2H-chromen-6-yl-(5-iodothiophen-3-yl)methanone
CID 79685466
(2-amino-5-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 82696905
1,3-benzodioxol-5-yl(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43338483
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone?
The IUPAC name of (3-bromophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone (CID 10088060) is (3-bromophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone.
What is the SMILES notation for (3-bromophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone?
The canonical SMILES for (3-bromophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone is O=C(c1cccc(Br)c1)c1ccc2c(c1)CCCCO2.
What is the InChIKey of (3-bromophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone?
The InChIKey is KLQTWLXLKUESRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c18-15-6-3-5-13(11-15)17(19)14-7-8-16-12(10-14)4-1-2-9-20-16/h3,5-8,10-11H,1-2,4,9H2.
What are the key properties of (3-bromophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone?
(3-bromophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone has a molecular weight of 331.21 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone is sourced from PubChem (CID 10088060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).