[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate

C23H14BrClO5 — CID 2023733

IUPAC[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
SMILESCc1oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2c(=O)c1Oc1ccccc1Br
InChIInChI=1S/C23H14BrClO5/c1-13-22(30-19-5-3-2-4-18(19)24)21(26)17-11-10-16(12-20(17)28-13)29-23(27)14-6-8-15(25)9-7-14/h2-12H,1H3
InChIKeyJYEOGVJINOKEMS-UHFFFAOYSA-N
MW485.72 g/mol
LogP6.53
Rot. Bonds4

About [3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate

[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate (PubChem CID 2023733) has the molecular formula C23H14BrClO5 and a molecular weight of 485.72 g/mol. Its IUPAC name is [3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
PubChem CID2023733
Molecular FormulaC23H14BrClO5
Molecular Weight485.72 g/mol
Exact Mass483.97
IUPAC Name[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
SMILESCc1oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2c(=O)c1Oc1ccccc1Br
InChIInChI=1S/C23H14BrClO5/c1-13-22(30-19-5-3-2-4-18(19)24)21(26)17-11-10-16(12-20(17)28-13)29-23(27)14-6-8-15(25)9-7-14/h2-12H,1H3
InChIKeyJYEOGVJINOKEMS-UHFFFAOYSA-N
XLogP6.53
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.72
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
CID 2004132
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate
CID 2013877
propan-2-yl 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 2005129
(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 2979976
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694
[2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 95398357
[3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate
CID 2936402
[3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate
CID 163152229
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate
CID 95398333
methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate
CID 110274745
[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate
CID 2012779
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate?
The IUPAC name of [3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate (CID 2023733) is [3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate.
What is the SMILES notation for [3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate?
The canonical SMILES for [3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate is Cc1oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2c(=O)c1Oc1ccccc1Br.
What is the InChIKey of [3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate?
The InChIKey is JYEOGVJINOKEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrClO5/c1-13-22(30-19-5-3-2-4-18(19)24)21(26)17-11-10-16(12-20(17)28-13)29-23(27)14-6-8-15(25)9-7-14/h2-12H,1H3.
What are the key properties of [3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate?
[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate has a molecular weight of 485.72 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate is sourced from PubChem (CID 2023733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).