(7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

C23H20N2O5 — CID 4802061

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCOc1ccc2c(COC(=O)c3ccc(-n4nc(C)cc4C)cc3)cc(=O)oc2c1
InChIInChI=1S/C23H20N2O5/c1-14-10-15(2)25(24-14)18-6-4-16(5-7-18)23(27)29-13-17-11-22(26)30-21-12-19(28-3)8-9-20(17)21/h4-12H,13H2,1-3H3
InChIKeyUUCQQVLBZYYEQA-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.96
Rot. Bonds5

About (7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

(7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 4802061) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID4802061
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCOc1ccc2c(COC(=O)c3ccc(-n4nc(C)cc4C)cc3)cc(=O)oc2c1
InChIInChI=1S/C23H20N2O5/c1-14-10-15(2)25(24-14)18-6-4-16(5-7-18)23(27)29-13-17-11-22(26)30-21-12-19(28-3)8-9-20(17)21/h4-12H,13H2,1-3H3
InChIKeyUUCQQVLBZYYEQA-UHFFFAOYSA-N
XLogP3.96
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 4-methoxybenzoate
CID 60600774
(3-methoxyphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16569914
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl quinoxaline-6-carboxylate
CID 7676822
(7-methoxy-2-oxochromen-4-yl)methyl 4-(ethylsulfamoyl)benzoate
CID 7828090
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 8852922
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(7-methoxy-2-oxochromen-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate
CID 27614104
(7-methoxy-2-oxochromen-4-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 30293871

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 4802061) is (7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is COc1ccc2c(COC(=O)c3ccc(-n4nc(C)cc4C)cc3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is UUCQQVLBZYYEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-14-10-15(2)25(24-14)18-6-4-16(5-7-18)23(27)29-13-17-11-22(26)30-21-12-19(28-3)8-9-20(17)21/h4-12H,13H2,1-3H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
(7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 404.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 4802061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).