methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate

C23H23NO6 — CID 1289911

IUPACmethyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(OCC(=O)N(C)c3ccccc3)c(C)c2oc1=O
InChIInChI=1S/C23H23NO6/c1-14-17-10-11-19(29-13-20(25)24(3)16-8-6-5-7-9-16)15(2)22(17)30-23(27)18(14)12-21(26)28-4/h5-11H,12-13H2,1-4H3
InChIKeyWDVJVIOWHFUYBO-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.17
Rot. Bonds6

About methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate

methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate (PubChem CID 1289911) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate
PubChem CID1289911
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Namemethyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(OCC(=O)N(C)c3ccccc3)c(C)c2oc1=O
InChIInChI=1S/C23H23NO6/c1-14-17-10-11-19(29-13-20(25)24(3)16-8-6-5-7-9-16)15(2)22(17)30-23(27)18(14)12-21(26)28-4/h5-11H,12-13H2,1-4H3
InChIKeyWDVJVIOWHFUYBO-UHFFFAOYSA-N
XLogP3.17
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
CID 1332937
methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate
CID 2948493
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N,N-dimethylacetamide
CID 889425
ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate
CID 2955561
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate
CID 45271668
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 155531834
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4900576

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate?
The IUPAC name of methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate (CID 1289911) is methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate is COC(=O)Cc1c(C)c2ccc(OCC(=O)N(C)c3ccccc3)c(C)c2oc1=O.
What is the InChIKey of methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate?
The InChIKey is WDVJVIOWHFUYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-14-17-10-11-19(29-13-20(25)24(3)16-8-6-5-7-9-16)15(2)22(17)30-23(27)18(14)12-21(26)28-4/h5-11H,12-13H2,1-4H3.
What are the key properties of methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate?
methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate has a molecular weight of 409.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 1289911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).