(7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

C23H21NO7 — CID 46648793

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCOc1ccc2c(COC(=O)CCN3C(=O)C(C)Oc4ccccc43)cc(=O)oc2c1
InChIInChI=1S/C23H21NO7/c1-14-23(27)24(18-5-3-4-6-19(18)30-14)10-9-21(25)29-13-15-11-22(26)31-20-12-16(28-2)7-8-17(15)20/h3-8,11-12,14H,9-10,13H2,1-2H3
InChIKeyCEQQANDFSLHXJP-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.05
Rot. Bonds6

About (7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

(7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 46648793) has the molecular formula C23H21NO7 and a molecular weight of 423.42 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID46648793
Molecular FormulaC23H21NO7
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCOc1ccc2c(COC(=O)CCN3C(=O)C(C)Oc4ccccc43)cc(=O)oc2c1
InChIInChI=1S/C23H21NO7/c1-14-23(27)24(18-5-3-4-6-19(18)30-14)10-9-21(25)29-13-15-11-22(26)31-20-12-16(28-2)7-8-17(15)20/h3-8,11-12,14H,9-10,13H2,1-2H3
InChIKeyCEQQANDFSLHXJP-UHFFFAOYSA-N
XLogP3.05
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.05
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

(7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 94732870
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
[2-(methylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649329
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 8852922
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(3-nitrophenyl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55463553
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 4693748
(4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 16572660
N-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46650923
(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 31734946

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 46648793) is (7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is COc1ccc2c(COC(=O)CCN3C(=O)C(C)Oc4ccccc43)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is CEQQANDFSLHXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7/c1-14-23(27)24(18-5-3-4-6-19(18)30-14)10-9-21(25)29-13-15-11-22(26)31-20-12-16(28-2)7-8-17(15)20/h3-8,11-12,14H,9-10,13H2,1-2H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
(7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 423.42 g/mol, XLogP of 3.05, 6 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 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 46648793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).