3'-(4-bromophenyl)spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ol

C20H21BrO — CID 129116656

IUPAC3'-(4-bromophenyl)spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ol
SMILESOc1ccc2c(c1)CCC1(CCC(c3ccc(Br)cc3)C1)C2
InChIInChI=1S/C20H21BrO/c21-18-4-1-14(2-5-18)17-8-10-20(13-17)9-7-15-11-19(22)6-3-16(15)12-20/h1-6,11,17,22H,7-10,12-13H2
InChIKeyQQSIDLMEJGWARZ-UHFFFAOYSA-N
MW357.29 g/mol
LogP5.60
Rot. Bonds1

About 3'-(4-bromophenyl)spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ol

3'-(4-bromophenyl)spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ol (PubChem CID 129116656) has the molecular formula C20H21BrO and a molecular weight of 357.29 g/mol. Its IUPAC name is 3'-(4-bromophenyl)spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ol.

Molecular Properties

Compound Name3'-(4-bromophenyl)spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ol
PubChem CID129116656
Molecular FormulaC20H21BrO
Molecular Weight357.29 g/mol
Exact Mass356.08
IUPAC Name3'-(4-bromophenyl)spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ol
SMILESOc1ccc2c(c1)CCC1(CCC(c3ccc(Br)cc3)C1)C2
InChIInChI=1S/C20H21BrO/c21-18-4-1-14(2-5-18)17-8-10-20(13-17)9-7-15-11-19(22)6-3-16(15)12-20/h1-6,11,17,22H,7-10,12-13H2
InChIKeyQQSIDLMEJGWARZ-UHFFFAOYSA-N
XLogP5.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.29
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3'-(4-bromophenyl)spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ol?
The IUPAC name of 3'-(4-bromophenyl)spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ol (CID 129116656) is 3'-(4-bromophenyl)spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ol.
What is the SMILES notation for 3'-(4-bromophenyl)spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ol?
The canonical SMILES for 3'-(4-bromophenyl)spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ol is Oc1ccc2c(c1)CCC1(CCC(c3ccc(Br)cc3)C1)C2.
What is the InChIKey of 3'-(4-bromophenyl)spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ol?
The InChIKey is QQSIDLMEJGWARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO/c21-18-4-1-14(2-5-18)17-8-10-20(13-17)9-7-15-11-19(22)6-3-16(15)12-20/h1-6,11,17,22H,7-10,12-13H2.
What are the key properties of 3'-(4-bromophenyl)spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ol?
3'-(4-bromophenyl)spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ol has a molecular weight of 357.29 g/mol, XLogP of 5.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(4-bromophenyl)spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ol is sourced from PubChem (CID 129116656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).