(4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate

C24H24O6 — CID 57410722

IUPAC(4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
SMILESCC1=C(C)C(=O)C(C(C)(C)CC(=O)Oc2ccc3c(C)cc(=O)oc3c2)=C(C)C1=O
InChIInChI=1S/C24H24O6/c1-12-9-19(25)30-18-10-16(7-8-17(12)18)29-20(26)11-24(5,6)21-15(4)22(27)13(2)14(3)23(21)28/h7-10H,11H2,1-6H3
InChIKeyPDTDIMIDWCSOMK-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.23
Rot. Bonds4

About (4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate

(4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate (PubChem CID 57410722) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
PubChem CID57410722
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name(4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
SMILESCC1=C(C)C(=O)C(C(C)(C)CC(=O)Oc2ccc3c(C)cc(=O)oc3c2)=C(C)C1=O
InChIInChI=1S/C24H24O6/c1-12-9-19(25)30-18-10-16(7-8-17(12)18)29-20(26)11-24(5,6)21-15(4)22(27)13(2)14(3)23(21)28/h7-10H,11H2,1-6H3
InChIKeyPDTDIMIDWCSOMK-UHFFFAOYSA-N
XLogP4.23
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
(4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate
CID 166610984
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595
(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
(4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 24979814
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(4-methyl-2-oxochromen-7-yl) 2-(2-chloroanilino)acetate
CID 54771855
(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
CID 836179
(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 1112325
(4-methyl-2-oxochromen-7-yl) 2-(2-methoxyphenyl)acetate
CID 9097847
(4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 22830923

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate (CID 57410722) is (4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate is CC1=C(C)C(=O)C(C(C)(C)CC(=O)Oc2ccc3c(C)cc(=O)oc3c2)=C(C)C1=O.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The InChIKey is PDTDIMIDWCSOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O6/c1-12-9-19(25)30-18-10-16(7-8-17(12)18)29-20(26)11-24(5,6)21-15(4)22(27)13(2)14(3)23(21)28/h7-10H,11H2,1-6H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
(4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate has a molecular weight of 408.45 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate is sourced from PubChem (CID 57410722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).