(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate

C23H24O4 — CID 7235435

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
SMILESCc1ccc2c(COC(=O)c3c(C)c(C)c(C)c(C)c3C)cc(=O)oc2c1
InChIInChI=1S/C23H24O4/c1-12-7-8-19-18(10-21(24)27-20(19)9-12)11-26-23(25)22-16(5)14(3)13(2)15(4)17(22)6/h7-10H,11H2,1-6H3
InChIKeyMHICGJSLXYCZFG-UHFFFAOYSA-N
MW364.44 g/mol
LogP5.00
Rot. Bonds3

About (7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate

(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate (PubChem CID 7235435) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
PubChem CID7235435
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
SMILESCc1ccc2c(COC(=O)c3c(C)c(C)c(C)c(C)c3C)cc(=O)oc2c1
InChIInChI=1S/C23H24O4/c1-12-7-8-19-18(10-21(24)27-20(19)9-12)11-26-23(25)22-16(5)14(3)13(2)15(4)17(22)6/h7-10H,11H2,1-6H3
InChIKeyMHICGJSLXYCZFG-UHFFFAOYSA-N
XLogP5.00
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7833913
(7-methyl-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
CID 2548027
(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate
CID 27997956
(7-methyl-2-oxochromen-4-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3456159
(7-methyl-2-oxochromen-4-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7714918
(7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2453151
(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
CID 4690964
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
CID 2582002
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630195
(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2121546

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate (CID 7235435) is (7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate is Cc1ccc2c(COC(=O)c3c(C)c(C)c(C)c(C)c3C)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate?
The InChIKey is MHICGJSLXYCZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c1-12-7-8-19-18(10-21(24)27-20(19)9-12)11-26-23(25)22-16(5)14(3)13(2)15(4)17(22)6/h7-10H,11H2,1-6H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate?
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate has a molecular weight of 364.44 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate is sourced from PubChem (CID 7235435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).