[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate

C27H22BrClO5 — CID 2074786

IUPAC[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate
SMILESCCc1ccc(OCCCC(=O)Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)c(Br)c1
InChIInChI=1S/C27H22BrClO5/c1-2-17-5-12-24(23(28)14-17)32-13-3-4-26(30)34-20-10-11-21-25(15-20)33-16-22(27(21)31)18-6-8-19(29)9-7-18/h5-12,14-16H,2-4,13H2,1H3
InChIKeyOQSVSLQHYQIHEM-UHFFFAOYSA-N
MW541.83 g/mol
LogP7.20
Rot. Bonds8

About [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate

[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate (PubChem CID 2074786) has the molecular formula C27H22BrClO5 and a molecular weight of 541.83 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate
PubChem CID2074786
Molecular FormulaC27H22BrClO5
Molecular Weight541.83 g/mol
Exact Mass540.03
IUPAC Name[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate
SMILESCCc1ccc(OCCCC(=O)Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)c(Br)c1
InChIInChI=1S/C27H22BrClO5/c1-2-17-5-12-24(23(28)14-17)32-13-3-4-26(30)34-20-10-11-21-25(15-20)33-16-22(27(21)31)18-6-8-19(29)9-7-18/h5-12,14-16H,2-4,13H2,1H3
InChIKeyOQSVSLQHYQIHEM-UHFFFAOYSA-N
XLogP7.20
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.83
LogP ≤ 57.20
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'}

Analyze [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
CID 100957035
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate
CID 3982565
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
[4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate
CID 46887096
[4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate
CID 59445494
(2R)-2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 693182
2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 2792629
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 2017522
[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate
CID 102295429
[3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate
CID 4630049
[4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate
CID 15484321
3-(4-chlorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-4-one
CID 2032343

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate?
The IUPAC name of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate (CID 2074786) is [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate?
The canonical SMILES for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate is CCc1ccc(OCCCC(=O)Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)c(Br)c1.
What is the InChIKey of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate?
The InChIKey is OQSVSLQHYQIHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClO5/c1-2-17-5-12-24(23(28)14-17)32-13-3-4-26(30)34-20-10-11-21-25(15-20)33-16-22(27(21)31)18-6-8-19(29)9-7-18/h5-12,14-16H,2-4,13H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate?
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate has a molecular weight of 541.83 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate is sourced from PubChem (CID 2074786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).