[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate

C27H21BrO6 — CID 4630043

IUPAC[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
SMILESCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OC(=O)c1ccccc1Br
InChIInChI=1S/C27H21BrO6/c1-3-16-12-19-23(14-22(16)34-27(30)18-6-4-5-7-20(18)28)33-15(2)25(26(19)29)17-8-9-21-24(13-17)32-11-10-31-21/h4-9,12-14H,3,10-11H2,1-2H3
InChIKeyBGVHLABIBMRWPE-UHFFFAOYSA-N
MW521.36 g/mol
LogP6.08
Rot. Bonds4

About [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate (PubChem CID 4630043) has the molecular formula C27H21BrO6 and a molecular weight of 521.36 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
PubChem CID4630043
Molecular FormulaC27H21BrO6
Molecular Weight521.36 g/mol
Exact Mass520.05
IUPAC Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
SMILESCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OC(=O)c1ccccc1Br
InChIInChI=1S/C27H21BrO6/c1-3-16-12-19-23(14-22(16)34-27(30)18-6-4-5-7-20(18)28)33-15(2)25(26(19)29)17-8-9-21-24(13-17)32-11-10-31-21/h4-9,12-14H,3,10-11H2,1-2H3
InChIKeyBGVHLABIBMRWPE-UHFFFAOYSA-N
XLogP6.08
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.36
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 4629565
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one
CID 1050259
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2-methylchromen-4-one
CID 4628126
7-[(2-chlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methylchromen-4-one
CID 4627344
benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate
CID 4630782
7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one
CID 4628319
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one
CID 2024211
6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one
CID 58913613
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate
CID 1305812
7-[(2,6-dichlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one
CID 4627839
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
CID 2004132
3-(1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 6572659

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate?
The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate (CID 4630043) is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate.
What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate?
The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate is CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OC(=O)c1ccccc1Br.
What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate?
The InChIKey is BGVHLABIBMRWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrO6/c1-3-16-12-19-23(14-22(16)34-27(30)18-6-4-5-7-20(18)28)33-15(2)25(26(19)29)17-8-9-21-24(13-17)32-11-10-31-21/h4-9,12-14H,3,10-11H2,1-2H3.
What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate?
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate has a molecular weight of 521.36 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate is sourced from PubChem (CID 4630043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).