[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate

C28H23ClO6 — CID 4629565

IUPAC[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
SMILESCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H23ClO6/c1-3-17-13-21-24(15-23(17)35-28(31)18-5-8-20(29)9-6-18)34-16(2)26(27(21)30)19-7-10-22-25(14-19)33-12-4-11-32-22/h5-10,13-15H,3-4,11-12H2,1-2H3
InChIKeyNAUQVFONWLKQGX-UHFFFAOYSA-N
MW490.94 g/mol
LogP6.36
Rot. Bonds4

About [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate (PubChem CID 4629565) has the molecular formula C28H23ClO6 and a molecular weight of 490.94 g/mol. Its IUPAC name is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
PubChem CID4629565
Molecular FormulaC28H23ClO6
Molecular Weight490.94 g/mol
Exact Mass490.12
IUPAC Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
SMILESCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H23ClO6/c1-3-17-13-21-24(15-23(17)35-28(31)18-5-8-20(29)9-6-18)34-16(2)26(27(21)30)19-7-10-22-25(14-19)33-12-4-11-32-22/h5-10,13-15H,3-4,11-12H2,1-2H3
InChIKeyNAUQVFONWLKQGX-UHFFFAOYSA-N
XLogP6.36
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
CID 4630043
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one
CID 1050259
7-[(2-chlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methylchromen-4-one
CID 4627344
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2-methylchromen-4-one
CID 4628126
7-[(2,6-dichlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one
CID 4627839
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
methyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propylchromen-7-yl]oxyacetate
CID 984041
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
benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate
CID 4630782
2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid
CID 23760883

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate?
The IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate (CID 4629565) is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate.
What is the SMILES notation for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate?
The canonical SMILES for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate is CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate?
The InChIKey is NAUQVFONWLKQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClO6/c1-3-17-13-21-24(15-23(17)35-28(31)18-5-8-20(29)9-6-18)34-16(2)26(27(21)30)19-7-10-22-25(14-19)33-12-4-11-32-22/h5-10,13-15H,3-4,11-12H2,1-2H3.
What are the key properties of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate?
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate has a molecular weight of 490.94 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate is sourced from PubChem (CID 4629565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).