[3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate

C28H22N4O7 — CID 10143017

IUPAC[3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)c1C
InChIInChI=1S/C28H22N4O7/c1-14-18(4-3-5-21(14)39-15(2)33)28(35)30-16-6-8-22-19(10-16)26-20(12-36-22)25(27(29)34)31-32(26)17-7-9-23-24(11-17)38-13-37-23/h3-11H,12-13H2,1-2H3,(H2,29,34)(H,30,35)
InChIKeyFCMKJBBQHRGVOS-UHFFFAOYSA-N
MW526.51 g/mol
LogP3.75
Rot. Bonds5

About [3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate

[3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate (PubChem CID 10143017) has the molecular formula C28H22N4O7 and a molecular weight of 526.51 g/mol. Its IUPAC name is [3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate
PubChem CID10143017
Molecular FormulaC28H22N4O7
Molecular Weight526.51 g/mol
Exact Mass526.15
IUPAC Name[3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)c1C
InChIInChI=1S/C28H22N4O7/c1-14-18(4-3-5-21(14)39-15(2)33)28(35)30-16-6-8-22-19(10-16)26-20(12-36-22)25(27(29)34)31-32(26)17-7-9-23-24(11-17)38-13-37-23/h3-11H,12-13H2,1-2H3,(H2,29,34)(H,30,35)
InChIKeyFCMKJBBQHRGVOS-UHFFFAOYSA-N
XLogP3.75
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate?
The IUPAC name of [3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate (CID 10143017) is [3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate.
What is the SMILES notation for [3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate?
The canonical SMILES for [3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CO3)c1C.
What is the InChIKey of [3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate?
The InChIKey is FCMKJBBQHRGVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O7/c1-14-18(4-3-5-21(14)39-15(2)33)28(35)30-16-6-8-22-19(10-16)26-20(12-36-22)25(27(29)34)31-32(26)17-7-9-23-24(11-17)38-13-37-23/h3-11H,12-13H2,1-2H3,(H2,29,34)(H,30,35).
What are the key properties of [3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate?
[3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate has a molecular weight of 526.51 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate is sourced from PubChem (CID 10143017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).