ethyl 2-(9-bromopyren-4-yl)benzoate

C25H17BrO2 — CID 122205029

IUPACethyl 2-(9-bromopyren-4-yl)benzoate
SMILESCCOC(=O)c1ccccc1-c1cc2cccc3c(Br)cc4cccc1c4c23
InChIInChI=1S/C25H17BrO2/c1-2-28-25(27)19-10-4-3-9-17(19)21-13-15-7-6-12-20-22(26)14-16-8-5-11-18(21)23(16)24(15)20/h3-14H,2H2,1H3
InChIKeyPBDMVRPANZZZMF-UHFFFAOYSA-N
MW429.31 g/mol
LogP7.19
Rot. Bonds3

About ethyl 2-(9-bromopyren-4-yl)benzoate

ethyl 2-(9-bromopyren-4-yl)benzoate (PubChem CID 122205029) has the molecular formula C25H17BrO2 and a molecular weight of 429.31 g/mol. Its IUPAC name is ethyl 2-(9-bromopyren-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-(9-bromopyren-4-yl)benzoate
PubChem CID122205029
Molecular FormulaC25H17BrO2
Molecular Weight429.31 g/mol
Exact Mass428.04
IUPAC Nameethyl 2-(9-bromopyren-4-yl)benzoate
SMILESCCOC(=O)c1ccccc1-c1cc2cccc3c(Br)cc4cccc1c4c23
InChIInChI=1S/C25H17BrO2/c1-2-28-25(27)19-10-4-3-9-17(19)21-13-15-7-6-12-20-22(26)14-16-8-5-11-18(21)23(16)24(15)20/h3-14H,2H2,1H3
InChIKeyPBDMVRPANZZZMF-UHFFFAOYSA-N
XLogP7.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(9-bromopyren-4-yl)benzoate?
The IUPAC name of ethyl 2-(9-bromopyren-4-yl)benzoate (CID 122205029) is ethyl 2-(9-bromopyren-4-yl)benzoate.
What is the SMILES notation for ethyl 2-(9-bromopyren-4-yl)benzoate?
The canonical SMILES for ethyl 2-(9-bromopyren-4-yl)benzoate is CCOC(=O)c1ccccc1-c1cc2cccc3c(Br)cc4cccc1c4c23.
What is the InChIKey of ethyl 2-(9-bromopyren-4-yl)benzoate?
The InChIKey is PBDMVRPANZZZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrO2/c1-2-28-25(27)19-10-4-3-9-17(19)21-13-15-7-6-12-20-22(26)14-16-8-5-11-18(21)23(16)24(15)20/h3-14H,2H2,1H3.
What are the key properties of ethyl 2-(9-bromopyren-4-yl)benzoate?
ethyl 2-(9-bromopyren-4-yl)benzoate has a molecular weight of 429.31 g/mol, XLogP of 7.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(9-bromopyren-4-yl)benzoate is sourced from PubChem (CID 122205029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).