(10-bromoanthracen-9-yl) 2-methylbutanoate

C19H17BrO2 — CID 58341696

IUPAC(10-bromoanthracen-9-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1c2ccccc2c(Br)c2ccccc12
InChIInChI=1S/C19H17BrO2/c1-3-12(2)19(21)22-18-15-10-6-4-8-13(15)17(20)14-9-5-7-11-16(14)18/h4-12H,3H2,1-2H3
InChIKeyCILKDHLGOQICMN-UHFFFAOYSA-N
MW357.25 g/mol
LogP5.71
Rot. Bonds3

About (10-bromoanthracen-9-yl) 2-methylbutanoate

(10-bromoanthracen-9-yl) 2-methylbutanoate (PubChem CID 58341696) has the molecular formula C19H17BrO2 and a molecular weight of 357.25 g/mol. Its IUPAC name is (10-bromoanthracen-9-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(10-bromoanthracen-9-yl) 2-methylbutanoate
PubChem CID58341696
Molecular FormulaC19H17BrO2
Molecular Weight357.25 g/mol
Exact Mass356.04
IUPAC Name(10-bromoanthracen-9-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1c2ccccc2c(Br)c2ccccc12
InChIInChI=1S/C19H17BrO2/c1-3-12(2)19(21)22-18-15-10-6-4-8-13(15)17(20)14-9-5-7-11-16(14)18/h4-12H,3H2,1-2H3
InChIKeyCILKDHLGOQICMN-UHFFFAOYSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.25
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate
CID 58391901
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
(2-ethoxyphenyl) 2-methylbutanoate
CID 118040361
(10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate
CID 153455253
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
[4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 159340943
[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
(3,4,5-trimethoxyphenyl) 2-methylbutanoate
CID 91873545
2-methylbutanoyloxy(triphenyl)phosphanium
CID 174535437
(10-bromoanthracen-9-yl) 2-methylbutanoate;(5-bromonaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-bromophenyl)methyl 2,2-dimethylbutanoate;(5-chloronaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-chlorophenyl)methyl 2,2-dimethylbutanoate;(5-methylnaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-methylphenyl)methyl 2,2-dimethylbutanoate
CID 159617498

Frequently Asked Questions

What is the IUPAC name of (10-bromoanthracen-9-yl) 2-methylbutanoate?
The IUPAC name of (10-bromoanthracen-9-yl) 2-methylbutanoate (CID 58341696) is (10-bromoanthracen-9-yl) 2-methylbutanoate.
What is the SMILES notation for (10-bromoanthracen-9-yl) 2-methylbutanoate?
The canonical SMILES for (10-bromoanthracen-9-yl) 2-methylbutanoate is CCC(C)C(=O)Oc1c2ccccc2c(Br)c2ccccc12.
What is the InChIKey of (10-bromoanthracen-9-yl) 2-methylbutanoate?
The InChIKey is CILKDHLGOQICMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO2/c1-3-12(2)19(21)22-18-15-10-6-4-8-13(15)17(20)14-9-5-7-11-16(14)18/h4-12H,3H2,1-2H3.
What are the key properties of (10-bromoanthracen-9-yl) 2-methylbutanoate?
(10-bromoanthracen-9-yl) 2-methylbutanoate has a molecular weight of 357.25 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10-bromoanthracen-9-yl) 2-methylbutanoate is sourced from PubChem (CID 58341696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).