7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one

C21H20O5 — CID 983934

IUPAC7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one
SMILESCOc1ccc(C(=O)COc2ccc3c(C)c(C)c(=O)oc3c2C)cc1
InChIInChI=1S/C21H20O5/c1-12-13(2)21(23)26-20-14(3)19(10-9-17(12)20)25-11-18(22)15-5-7-16(24-4)8-6-15/h5-10H,11H2,1-4H3
InChIKeyMGSCXSDBPYLQQQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.99
Rot. Bonds5

About 7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one

7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one (PubChem CID 983934) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one.

Molecular Properties

Compound Name7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one
PubChem CID983934
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one
SMILESCOc1ccc(C(=O)COc2ccc3c(C)c(C)c(=O)oc3c2C)cc1
InChIInChI=1S/C21H20O5/c1-12-13(2)21(23)26-20-14(3)19(10-9-17(12)20)25-11-18(22)15-5-7-16(24-4)8-6-15/h5-10H,11H2,1-4H3
InChIKeyMGSCXSDBPYLQQQ-UHFFFAOYSA-N
XLogP3.99
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one
CID 2185542
8-methoxy-3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzo[c]chromen-6-one
CID 1322249
7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one
CID 2030183
3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one
CID 1306509
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methyl-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1299986
(3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906880
7-[(2-methoxyphenyl)methoxy]-3,4,8-trimethylchromen-2-one
CID 800958
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 135373412
methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1294723
7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 1332001
1-(4-methoxyphenyl)-2-naphthalen-1-yloxyethanone
CID 896643

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one?
The IUPAC name of 7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one (CID 983934) is 7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one.
What is the SMILES notation for 7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one?
The canonical SMILES for 7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one is COc1ccc(C(=O)COc2ccc3c(C)c(C)c(=O)oc3c2C)cc1.
What is the InChIKey of 7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one?
The InChIKey is MGSCXSDBPYLQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-12-13(2)21(23)26-20-14(3)19(10-9-17(12)20)25-11-18(22)15-5-7-16(24-4)8-6-15/h5-10H,11H2,1-4H3.
What are the key properties of 7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one?
7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one has a molecular weight of 352.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one is sourced from PubChem (CID 983934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).