1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C24H16O6 — CID 8766098

IUPAC1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)Oc3ccc4c(c3)OCO4)cccc2c1=O
InChIInChI=1S/C24H16O6/c1-14-21(25)17-8-5-9-18(23(17)30-22(14)15-6-3-2-4-7-15)24(26)29-16-10-11-19-20(12-16)28-13-27-19/h2-12H,13H2,1H3
InChIKeyWQEQRTGHRAATKJ-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.72
Rot. Bonds3

About 1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 8766098) has the molecular formula C24H16O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
PubChem CID8766098
Molecular FormulaC24H16O6
Molecular Weight400.39 g/mol
Exact Mass400.09
IUPAC Name1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)Oc3ccc4c(c3)OCO4)cccc2c1=O
InChIInChI=1S/C24H16O6/c1-14-21(25)17-8-5-9-18(23(17)30-22(14)15-6-3-2-4-7-15)24(26)29-16-10-11-19-20(12-16)28-13-27-19/h2-12H,13H2,1H3
InChIKeyWQEQRTGHRAATKJ-UHFFFAOYSA-N
XLogP4.72
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.72
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

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505451
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 41091613
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8701875
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 42125425
2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 46642244
2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18098557
[(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 51928937
8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 18108125
8-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 166196840
[(2S)-1-anilino-1-oxopropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 41078717
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505428
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582643

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 8766098) is 1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is Cc1c(-c2ccccc2)oc2c(C(=O)Oc3ccc4c(c3)OCO4)cccc2c1=O.
What is the InChIKey of 1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The InChIKey is WQEQRTGHRAATKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O6/c1-14-21(25)17-8-5-9-18(23(17)30-22(14)15-6-3-2-4-7-15)24(26)29-16-10-11-19-20(12-16)28-13-27-19/h2-12H,13H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 8766098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).