(7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate

C25H27NO7 — CID 41279511

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
SMILESCOc1cc(NC(=O)C(C)C)c(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1OC
InChIInChI=1S/C25H27NO7/c1-13(2)24(28)26-19-11-21(31-6)20(30-5)10-18(19)25(29)32-12-16-9-22(27)33-23-15(4)14(3)7-8-17(16)23/h7-11,13H,12H2,1-6H3,(H,26,28)
InChIKeyVIFYLNWYDOFELL-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.38
Rot. Bonds7

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate (PubChem CID 41279511) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
PubChem CID41279511
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
SMILESCOc1cc(NC(=O)C(C)C)c(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1OC
InChIInChI=1S/C25H27NO7/c1-13(2)24(28)26-19-11-21(31-6)20(30-5)10-18(19)25(29)32-12-16-9-22(27)33-23-15(4)14(3)7-8-17(16)23/h7-11,13H,12H2,1-6H3,(H,26,28)
InChIKeyVIFYLNWYDOFELL-UHFFFAOYSA-N
XLogP4.38
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 41279510
(7,8-dimethyl-2-oxochromen-4-yl)methyl 5-propan-2-yl-1H-pyrazole-4-carboxylate
CID 56808591
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 41279689
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(furan-2-carbonylamino)benzoate
CID 7841115
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 5029758
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate
CID 18084943
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3365657
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502829
2-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30196631
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4666775
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534826

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate (CID 41279511) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate is COc1cc(NC(=O)C(C)C)c(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1OC.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate?
The InChIKey is VIFYLNWYDOFELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO7/c1-13(2)24(28)26-19-11-21(31-6)20(30-5)10-18(19)25(29)32-12-16-9-22(27)33-23-15(4)14(3)7-8-17(16)23/h7-11,13H,12H2,1-6H3,(H,26,28).
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate has a molecular weight of 453.49 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 41279511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).