(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate

C23H24O4 — CID 4591948

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(C(C)C)cc23)cc1C
InChIInChI=1S/C23H24O4/c1-13(2)19-11-20-18(10-22(24)27-21(20)9-16(19)5)12-26-23(25)17-7-6-14(3)15(4)8-17/h6-11,13H,12H2,1-5H3
InChIKeyOVKULBMWODECLE-UHFFFAOYSA-N
MW364.44 g/mol
LogP5.20
Rot. Bonds4

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate (PubChem CID 4591948) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
PubChem CID4591948
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(C(C)C)cc23)cc1C
InChIInChI=1S/C23H24O4/c1-13(2)19-11-20-18(10-22(24)27-21(20)9-16(19)5)12-26-23(25)17-7-6-14(3)15(4)8-17/h6-11,13H,12H2,1-5H3
InChIKeyOVKULBMWODECLE-UHFFFAOYSA-N
XLogP5.20
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 55.20
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-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-3-nitrobenzoate
CID 4014516
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate
CID 4043070
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 3495143
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 4574680
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(phenylsulfamoyl)benzoate
CID 3977110
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534799
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 4996054
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 5001156
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558646

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate (CID 4591948) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(C(C)C)cc23)cc1C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate?
The InChIKey is OVKULBMWODECLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c1-13(2)19-11-20-18(10-22(24)27-21(20)9-16(19)5)12-26-23(25)17-7-6-14(3)15(4)8-17/h6-11,13H,12H2,1-5H3.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate has a molecular weight of 364.44 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate is sourced from PubChem (CID 4591948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).