methyl 4-[2-methyl-4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate

C28H22N2O6 — CID 1325387

IUPACmethyl 4-[2-methyl-4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(C)oc3cc(OCc4cnn(-c5ccccc5)c4)ccc3c2=O)cc1
InChIInChI=1S/C28H22N2O6/c1-18-27(36-22-10-8-20(9-11-22)28(32)33-2)26(31)24-13-12-23(14-25(24)35-18)34-17-19-15-29-30(16-19)21-6-4-3-5-7-21/h3-16H,17H2,1-2H3
InChIKeyCSUCPGSYEQBGRN-UHFFFAOYSA-N
MW482.49 g/mol
LogP5.45
Rot. Bonds7

About methyl 4-[2-methyl-4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate

methyl 4-[2-methyl-4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate (PubChem CID 1325387) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is methyl 4-[2-methyl-4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-methyl-4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate
PubChem CID1325387
Molecular FormulaC28H22N2O6
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Namemethyl 4-[2-methyl-4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(C)oc3cc(OCc4cnn(-c5ccccc5)c4)ccc3c2=O)cc1
InChIInChI=1S/C28H22N2O6/c1-18-27(36-22-10-8-20(9-11-22)28(32)33-2)26(31)24-13-12-23(14-25(24)35-18)34-17-19-15-29-30(16-19)21-6-4-3-5-7-21/h3-16H,17H2,1-2H3
InChIKeyCSUCPGSYEQBGRN-UHFFFAOYSA-N
XLogP5.45
TPSA92.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-methyl-4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate?
The IUPAC name of methyl 4-[2-methyl-4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate (CID 1325387) is methyl 4-[2-methyl-4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[2-methyl-4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate?
The canonical SMILES for methyl 4-[2-methyl-4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate is COC(=O)c1ccc(Oc2c(C)oc3cc(OCc4cnn(-c5ccccc5)c4)ccc3c2=O)cc1.
What is the InChIKey of methyl 4-[2-methyl-4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate?
The InChIKey is CSUCPGSYEQBGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O6/c1-18-27(36-22-10-8-20(9-11-22)28(32)33-2)26(31)24-13-12-23(14-25(24)35-18)34-17-19-15-29-30(16-19)21-6-4-3-5-7-21/h3-16H,17H2,1-2H3.
What are the key properties of methyl 4-[2-methyl-4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate?
methyl 4-[2-methyl-4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate has a molecular weight of 482.49 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-methyl-4-oxo-7-[(1-phenylpyrazol-4-yl)methoxy]chromen-3-yl]oxybenzoate is sourced from PubChem (CID 1325387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).