(4-pentoxycarbonylphenyl) 5-bromopyridine-3-carboxylate

C18H18BrNO4 — CID 3947313

IUPAC(4-pentoxycarbonylphenyl) 5-bromopyridine-3-carboxylate
SMILESCCCCCOC(=O)c1ccc(OC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C18H18BrNO4/c1-2-3-4-9-23-17(21)13-5-7-16(8-6-13)24-18(22)14-10-15(19)12-20-11-14/h5-8,10-12H,2-4,9H2,1H3
InChIKeyLSFUTBATYWDDCR-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.41
Rot. Bonds7

About (4-pentoxycarbonylphenyl) 5-bromopyridine-3-carboxylate

(4-pentoxycarbonylphenyl) 5-bromopyridine-3-carboxylate (PubChem CID 3947313) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is (4-pentoxycarbonylphenyl) 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name(4-pentoxycarbonylphenyl) 5-bromopyridine-3-carboxylate
PubChem CID3947313
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name(4-pentoxycarbonylphenyl) 5-bromopyridine-3-carboxylate
SMILESCCCCCOC(=O)c1ccc(OC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C18H18BrNO4/c1-2-3-4-9-23-17(21)13-5-7-16(8-6-13)24-18(22)14-10-15(19)12-20-11-14/h5-8,10-12H,2-4,9H2,1H3
InChIKeyLSFUTBATYWDDCR-UHFFFAOYSA-N
XLogP4.41
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-pentoxycarbonylphenyl) 5-bromopyridine-3-carboxylate?
The IUPAC name of (4-pentoxycarbonylphenyl) 5-bromopyridine-3-carboxylate (CID 3947313) is (4-pentoxycarbonylphenyl) 5-bromopyridine-3-carboxylate.
What is the SMILES notation for (4-pentoxycarbonylphenyl) 5-bromopyridine-3-carboxylate?
The canonical SMILES for (4-pentoxycarbonylphenyl) 5-bromopyridine-3-carboxylate is CCCCCOC(=O)c1ccc(OC(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of (4-pentoxycarbonylphenyl) 5-bromopyridine-3-carboxylate?
The InChIKey is LSFUTBATYWDDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-2-3-4-9-23-17(21)13-5-7-16(8-6-13)24-18(22)14-10-15(19)12-20-11-14/h5-8,10-12H,2-4,9H2,1H3.
What are the key properties of (4-pentoxycarbonylphenyl) 5-bromopyridine-3-carboxylate?
(4-pentoxycarbonylphenyl) 5-bromopyridine-3-carboxylate has a molecular weight of 392.25 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentoxycarbonylphenyl) 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 3947313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).