[3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate

C23H21BrO4 — CID 4630049

IUPAC[3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate
SMILESO=C(CCC1CCCC1)Oc1ccc2c(=O)c(-c3ccc(Br)cc3)coc2c1
InChIInChI=1S/C23H21BrO4/c24-17-8-6-16(7-9-17)20-14-27-21-13-18(10-11-19(21)23(20)26)28-22(25)12-5-15-3-1-2-4-15/h6-11,13-15H,1-5,12H2
InChIKeyNZPQYKAZNPVMTC-UHFFFAOYSA-N
MW441.32 g/mol
LogP6.10
Rot. Bonds5

About [3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate

[3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate (PubChem CID 4630049) has the molecular formula C23H21BrO4 and a molecular weight of 441.32 g/mol. Its IUPAC name is [3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate
PubChem CID4630049
Molecular FormulaC23H21BrO4
Molecular Weight441.32 g/mol
Exact Mass440.06
IUPAC Name[3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate
SMILESO=C(CCC1CCCC1)Oc1ccc2c(=O)c(-c3ccc(Br)cc3)coc2c1
InChIInChI=1S/C23H21BrO4/c24-17-8-6-16(7-9-17)20-14-27-21-13-18(10-11-19(21)23(20)26)28-22(25)12-5-15-3-1-2-4-15/h6-11,13-15H,1-5,12H2
InChIKeyNZPQYKAZNPVMTC-UHFFFAOYSA-N
XLogP6.10
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.32
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate
CID 2012086
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate
CID 3982565
2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid
CID 142669564
[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
CID 100957035
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate
CID 158879898
[4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate
CID 59445494
[4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate
CID 46887096
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769
(4-oxo-3-phenylchromen-7-yl) 2-phenoxyacetate
CID 8913011
[4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710836
3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one
CID 2013461
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] 3-cyclopentylpropanoate
CID 4630209

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate?
The IUPAC name of [3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate (CID 4630049) is [3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate.
What is the SMILES notation for [3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate?
The canonical SMILES for [3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate is O=C(CCC1CCCC1)Oc1ccc2c(=O)c(-c3ccc(Br)cc3)coc2c1.
What is the InChIKey of [3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate?
The InChIKey is NZPQYKAZNPVMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO4/c24-17-8-6-16(7-9-17)20-14-27-21-13-18(10-11-19(21)23(20)26)28-22(25)12-5-15-3-1-2-4-15/h6-11,13-15H,1-5,12H2.
What are the key properties of [3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate?
[3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate has a molecular weight of 441.32 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate is sourced from PubChem (CID 4630049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).