methyl 4-[4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate

C27H20N2O6 — CID 1325433

IUPACmethyl 4-[4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2coc3cc(OCc4cnn(-c5ccccc5)c4)ccc3c2=O)cc1
InChIInChI=1S/C27H20N2O6/c1-32-27(31)19-7-9-21(10-8-19)35-25-17-34-24-13-22(11-12-23(24)26(25)30)33-16-18-14-28-29(15-18)20-5-3-2-4-6-20/h2-15,17H,16H2,1H3
InChIKeyGALHDRPREXXACI-UHFFFAOYSA-N
MW468.47 g/mol
LogP5.14
Rot. Bonds7

About methyl 4-[4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate

methyl 4-[4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate (PubChem CID 1325433) has the molecular formula C27H20N2O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is methyl 4-[4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate
PubChem CID1325433
Molecular FormulaC27H20N2O6
Molecular Weight468.47 g/mol
Exact Mass468.13
IUPAC Namemethyl 4-[4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2coc3cc(OCc4cnn(-c5ccccc5)c4)ccc3c2=O)cc1
InChIInChI=1S/C27H20N2O6/c1-32-27(31)19-7-9-21(10-8-19)35-25-17-34-24-13-22(11-12-23(24)26(25)30)33-16-18-14-28-29(15-18)20-5-3-2-4-6-20/h2-15,17H,16H2,1H3
InChIKeyGALHDRPREXXACI-UHFFFAOYSA-N
XLogP5.14
TPSA92.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate?
The IUPAC name of methyl 4-[4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate (CID 1325433) is methyl 4-[4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate?
The canonical SMILES for methyl 4-[4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate is COC(=O)c1ccc(Oc2coc3cc(OCc4cnn(-c5ccccc5)c4)ccc3c2=O)cc1.
What is the InChIKey of methyl 4-[4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate?
The InChIKey is GALHDRPREXXACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O6/c1-32-27(31)19-7-9-21(10-8-19)35-25-17-34-24-13-22(11-12-23(24)26(25)30)33-16-18-14-28-29(15-18)20-5-3-2-4-6-20/h2-15,17H,16H2,1H3.
What are the key properties of methyl 4-[4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate?
methyl 4-[4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate has a molecular weight of 468.47 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate is sourced from PubChem (CID 1325433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).