4-bromobutyl anthracene-9-carboxylate

C19H17BrO2 — CID 71345742

IUPAC4-bromobutyl anthracene-9-carboxylate
SMILESO=C(OCCCCBr)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H17BrO2/c20-11-5-6-12-22-19(21)18-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)18/h1-4,7-10,13H,5-6,11-12H2
InChIKeyPDBKCUFIUPRGOO-UHFFFAOYSA-N
MW357.25 g/mol
LogP5.32
Rot. Bonds5

About 4-bromobutyl anthracene-9-carboxylate

4-bromobutyl anthracene-9-carboxylate (PubChem CID 71345742) has the molecular formula C19H17BrO2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 4-bromobutyl anthracene-9-carboxylate.

Molecular Properties

Compound Name4-bromobutyl anthracene-9-carboxylate
PubChem CID71345742
Molecular FormulaC19H17BrO2
Molecular Weight357.25 g/mol
Exact Mass356.04
IUPAC Name4-bromobutyl anthracene-9-carboxylate
SMILESO=C(OCCCCBr)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H17BrO2/c20-11-5-6-12-22-19(21)18-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)18/h1-4,7-10,13H,5-6,11-12H2
InChIKeyPDBKCUFIUPRGOO-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.25
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate
CID 18767006
2-(dimethylamino)ethyl anthracene-9-carboxylate
CID 71404240
2-propoxyethyl anthracene-9-carboxylate
CID 86199632
1-anthracen-9-yl-4-bromobutan-1-one
CID 146005094
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
phenacyl anthracene-9-carboxylate
CID 3297262
2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate
CID 163713436
[2-(4-methoxyphenyl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786608
propyl 3-(diethylamino)anthracene-9-carboxylate
CID 135564260
4-bromobutyl 3-chlorobenzoate
CID 12029497
[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 2511499
[3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate
CID 59482739

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl anthracene-9-carboxylate?
The IUPAC name of 4-bromobutyl anthracene-9-carboxylate (CID 71345742) is 4-bromobutyl anthracene-9-carboxylate.
What is the SMILES notation for 4-bromobutyl anthracene-9-carboxylate?
The canonical SMILES for 4-bromobutyl anthracene-9-carboxylate is O=C(OCCCCBr)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 4-bromobutyl anthracene-9-carboxylate?
The InChIKey is PDBKCUFIUPRGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO2/c20-11-5-6-12-22-19(21)18-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)18/h1-4,7-10,13H,5-6,11-12H2.
What are the key properties of 4-bromobutyl anthracene-9-carboxylate?
4-bromobutyl anthracene-9-carboxylate has a molecular weight of 357.25 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl anthracene-9-carboxylate is sourced from PubChem (CID 71345742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).