2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene

C21H21BrO — CID 174838792

IUPAC2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene
SMILESCC(CBr)OC1CCc2c(ccc3c2ccc2ccccc23)C1
InChIInChI=1S/C21H21BrO/c1-14(13-22)23-17-8-11-19-16(12-17)7-10-20-18-5-3-2-4-15(18)6-9-21(19)20/h2-7,9-10,14,17H,8,11-13H2,1H3
InChIKeyNFODFSOKKJCCDO-UHFFFAOYSA-N
MW369.30 g/mol
LogP5.65
Rot. Bonds3

About 2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene

2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene (PubChem CID 174838792) has the molecular formula C21H21BrO and a molecular weight of 369.30 g/mol. Its IUPAC name is 2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene
PubChem CID174838792
Molecular FormulaC21H21BrO
Molecular Weight369.30 g/mol
Exact Mass368.08
IUPAC Name2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene
SMILESCC(CBr)OC1CCc2c(ccc3c2ccc2ccccc23)C1
InChIInChI=1S/C21H21BrO/c1-14(13-22)23-17-8-11-19-16(12-17)7-10-20-18-5-3-2-4-15(18)6-9-21(19)20/h2-7,9-10,14,17H,8,11-13H2,1H3
InChIKeyNFODFSOKKJCCDO-UHFFFAOYSA-N
XLogP5.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.30
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene
CID 174619440
2-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174535991
2-phenyl-1,2,3,4-tetrahydrochrysene
CID 174844260
furan;2-methyl-1,2,3,4-tetrahydrochrysene
CID 174285203
3-(bromomethyl)-1,2,3,4-tetrahydrochrysene
CID 174528135
2-(diethoxymethyl)-1,2,3,4-tetrahydrochrysene;furan
CID 174893239
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine
CID 174258210
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine
CID 174836526
3,3-dimethyl-2,4-dihydro-1H-chrysene
CID 174587374
2,2-dimethyl-3,4-dihydro-1H-picene
CID 14298822
2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene
CID 174891211
methane;1,2,3,4-tetrahydrochrysene
CID 174298676

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene (CID 174838792) is 2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene is CC(CBr)OC1CCc2c(ccc3c2ccc2ccccc23)C1.
What is the InChIKey of 2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene?
The InChIKey is NFODFSOKKJCCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO/c1-14(13-22)23-17-8-11-19-16(12-17)7-10-20-18-5-3-2-4-15(18)6-9-21(19)20/h2-7,9-10,14,17H,8,11-13H2,1H3.
What are the key properties of 2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene?
2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene has a molecular weight of 369.30 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174838792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).