benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate

C30H28O7 — CID 4630782

IUPACbenzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate
SMILESCCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCC(=O)OCc1ccccc1
InChIInChI=1S/C30H28O7/c1-3-7-21-14-23-26(16-25(21)35-18-28(31)36-17-20-8-5-4-6-9-20)37-19(2)29(30(23)32)22-10-11-24-27(15-22)34-13-12-33-24/h4-6,8-11,14-16H,3,7,12-13,17-18H2,1-2H3
InChIKeyYVBNLACFJFQPDT-UHFFFAOYSA-N
MW500.55 g/mol
LogP5.61
Rot. Bonds8

About benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate

benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate (PubChem CID 4630782) has the molecular formula C30H28O7 and a molecular weight of 500.55 g/mol. Its IUPAC name is benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate.

Molecular Properties

Compound Namebenzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate
PubChem CID4630782
Molecular FormulaC30H28O7
Molecular Weight500.55 g/mol
Exact Mass500.18
IUPAC Namebenzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate
SMILESCCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCC(=O)OCc1ccccc1
InChIInChI=1S/C30H28O7/c1-3-7-21-14-23-26(16-25(21)35-18-28(31)36-17-20-8-5-4-6-9-20)37-19(2)29(30(23)32)22-10-11-24-27(15-22)34-13-12-33-24/h4-6,8-11,14-16H,3,7,12-13,17-18H2,1-2H3
InChIKeyYVBNLACFJFQPDT-UHFFFAOYSA-N
XLogP5.61
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate with MolForge

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one
CID 2024211
7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one
CID 4628319
7-[(2,6-dichlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one
CID 4627839
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one
CID 1050259
ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate
CID 1307254
methyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propylchromen-7-yl]oxyacetate
CID 984041
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
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
CID 4630043
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid
CID 22303336
2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid
CID 23760883
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2322884

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate?
The IUPAC name of benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate (CID 4630782) is benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate.
What is the SMILES notation for benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate?
The canonical SMILES for benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate is CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate?
The InChIKey is YVBNLACFJFQPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O7/c1-3-7-21-14-23-26(16-25(21)35-18-28(31)36-17-20-8-5-4-6-9-20)37-19(2)29(30(23)32)22-10-11-24-27(15-22)34-13-12-33-24/h4-6,8-11,14-16H,3,7,12-13,17-18H2,1-2H3.
What are the key properties of benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate?
benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate has a molecular weight of 500.55 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate is sourced from PubChem (CID 4630782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).