1-anthracen-9-yl-4-bromobutane-1,2-diol

C18H17BrO2 — CID 171893034

IUPAC1-anthracen-9-yl-4-bromobutane-1,2-diol
SMILESOC(CCBr)C(O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H17BrO2/c19-10-9-16(20)18(21)17-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)17/h1-8,11,16,18,20-21H,9-10H2
InChIKeyZVPUQELPDCOMLX-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.17
Rot. Bonds4

About 1-anthracen-9-yl-4-bromobutane-1,2-diol

1-anthracen-9-yl-4-bromobutane-1,2-diol (PubChem CID 171893034) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-anthracen-9-yl-4-bromobutane-1,2-diol.

Molecular Properties

Compound Name1-anthracen-9-yl-4-bromobutane-1,2-diol
PubChem CID171893034
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name1-anthracen-9-yl-4-bromobutane-1,2-diol
SMILESOC(CCBr)C(O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H17BrO2/c19-10-9-16(20)18(21)17-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)17/h1-8,11,16,18,20-21H,9-10H2
InChIKeyZVPUQELPDCOMLX-UHFFFAOYSA-N
XLogP4.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol
CID 171892749
4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol
CID 171892817
1-anthracen-9-yl-3-(methylamino)propane-1,2-diol
CID 171858963
4-anthracen-9-yl-3,4-dihydroxybutanamide
CID 171900199
4-bromo-1-naphthalen-2-ylbutane-1,2-diol
CID 171892195
4-bromo-1-(2,6-difluorophenyl)butane-1,2-diol
CID 171891582
3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid
CID 171892838
(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol
CID 171260722
4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol
CID 171892735
(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride
CID 171260723
2-anthracen-9-yl-2-phenylethanol
CID 87369453
1-anthracen-9-yl-3-naphthalen-1-ylpropan-1-ol
CID 10498878

Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-4-bromobutane-1,2-diol?
The IUPAC name of 1-anthracen-9-yl-4-bromobutane-1,2-diol (CID 171893034) is 1-anthracen-9-yl-4-bromobutane-1,2-diol.
What is the SMILES notation for 1-anthracen-9-yl-4-bromobutane-1,2-diol?
The canonical SMILES for 1-anthracen-9-yl-4-bromobutane-1,2-diol is OC(CCBr)C(O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 1-anthracen-9-yl-4-bromobutane-1,2-diol?
The InChIKey is ZVPUQELPDCOMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c19-10-9-16(20)18(21)17-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)17/h1-8,11,16,18,20-21H,9-10H2.
What are the key properties of 1-anthracen-9-yl-4-bromobutane-1,2-diol?
1-anthracen-9-yl-4-bromobutane-1,2-diol has a molecular weight of 345.24 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-4-bromobutane-1,2-diol is sourced from PubChem (CID 171893034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).