2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid

C26H27NO7 — CID 22303336

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid
SMILESCCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1C1CN(C(=O)O)CCO1
InChIInChI=1S/C26H27NO7/c1-3-4-16-11-19-21(13-18(16)23-14-27(26(29)30)7-8-31-23)34-15(2)24(25(19)28)17-5-6-20-22(12-17)33-10-9-32-20/h5-6,11-13,23H,3-4,7-10,14H2,1-2H3,(H,29,30)
InChIKeyJPVVCRDGQOWZOU-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.54
Rot. Bonds4

About 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid (PubChem CID 22303336) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid
PubChem CID22303336
Molecular FormulaC26H27NO7
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid
SMILESCCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1C1CN(C(=O)O)CCO1
InChIInChI=1S/C26H27NO7/c1-3-4-16-11-19-21(13-18(16)23-14-27(26(29)30)7-8-31-23)34-15(2)24(25(19)28)17-5-6-20-22(12-17)33-10-9-32-20/h5-6,11-13,23H,3-4,7-10,14H2,1-2H3,(H,29,30)
InChIKeyJPVVCRDGQOWZOU-UHFFFAOYSA-N
XLogP4.54
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylate
CID 22303333
benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate
CID 4630782
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
6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one
CID 58913613
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-(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-4-oxochromen-7-yl] 4-chlorobenzoate
CID 4629565
3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one
CID 5428922
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid (CID 22303336) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid is CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1C1CN(C(=O)O)CCO1.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid?
The InChIKey is JPVVCRDGQOWZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7/c1-3-4-16-11-19-21(13-18(16)23-14-27(26(29)30)7-8-31-23)34-15(2)24(25(19)28)17-5-6-20-22(12-17)33-10-9-32-20/h5-6,11-13,23H,3-4,7-10,14H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid?
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid has a molecular weight of 465.50 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid is sourced from PubChem (CID 22303336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).