methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate

C22H22O6 — CID 1332937

IUPACmethyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(OCc3ccccc3OC)c(C)c2oc1=O
InChIInChI=1S/C22H22O6/c1-13-16-9-10-18(27-12-15-7-5-6-8-19(15)25-3)14(2)21(16)28-22(24)17(13)11-20(23)26-4/h5-10H,11-12H2,1-4H3
InChIKeyXUIYAQBBTVMIEE-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.71
Rot. Bonds6

About methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate

methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate (PubChem CID 1332937) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
PubChem CID1332937
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Namemethyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(OCc3ccccc3OC)c(C)c2oc1=O
InChIInChI=1S/C22H22O6/c1-13-16-9-10-18(27-12-15-7-5-6-8-19(15)25-3)14(2)21(16)28-22(24)17(13)11-20(23)26-4/h5-10H,11-12H2,1-4H3
InChIKeyXUIYAQBBTVMIEE-UHFFFAOYSA-N
XLogP3.71
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.71
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

7-[(2-methoxyphenyl)methoxy]-3,4,8-trimethylchromen-2-one
CID 800958
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate
CID 45271668
methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate
CID 2948493
methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate
CID 1289911
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 155531834
7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one
CID 163862292
ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate
CID 2955561
2-[4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxochromen-3-yl]acetate
CID 7083931
4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163639139
3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 71462562

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate?
The IUPAC name of methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate (CID 1332937) is methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate is COC(=O)Cc1c(C)c2ccc(OCc3ccccc3OC)c(C)c2oc1=O.
What is the InChIKey of methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate?
The InChIKey is XUIYAQBBTVMIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-13-16-9-10-18(27-12-15-7-5-6-8-19(15)25-3)14(2)21(16)28-22(24)17(13)11-20(23)26-4/h5-10H,11-12H2,1-4H3.
What are the key properties of methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate?
methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate has a molecular weight of 382.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 1332937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).