methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate

C19H22O5 — CID 974162

IUPACmethyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c(OCC=C(C)C)cc(C)cc2oc1=O
InChIInChI=1S/C19H22O5/c1-11(2)6-7-23-15-8-12(3)9-16-18(15)13(4)14(19(21)24-16)10-17(20)22-5/h6,8-9H,7,10H2,1-5H3
InChIKeyQJJCUAGOKDSINX-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.47
Rot. Bonds5

About methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate

methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate (PubChem CID 974162) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
PubChem CID974162
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Namemethyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c(OCC=C(C)C)cc(C)cc2oc1=O
InChIInChI=1S/C19H22O5/c1-11(2)6-7-23-15-8-12(3)9-16-18(15)13(4)14(19(21)24-16)10-17(20)22-5/h6,8-9H,7,10H2,1-5H3
InChIKeyQJJCUAGOKDSINX-UHFFFAOYSA-N
XLogP3.47
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-[(2-chloro-6-fluorophenyl)methoxy]-4,7-dimethyl-2-oxochromen-3-yl]acetate
CID 1242638
2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide
CID 8016200
prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate
CID 4914747
5-methoxy-4,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)chromen-2-one
CID 4914020
methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate
CID 907261
2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(3-methylbutyl)acetamide
CID 4967829
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
CID 4869246
2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797643
methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate
CID 2946152
[4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate
CID 41062397
ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate
CID 91050170

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate?
The IUPAC name of methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate (CID 974162) is methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate is COC(=O)Cc1c(C)c2c(OCC=C(C)C)cc(C)cc2oc1=O.
What is the InChIKey of methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate?
The InChIKey is QJJCUAGOKDSINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-11(2)6-7-23-15-8-12(3)9-16-18(15)13(4)14(19(21)24-16)10-17(20)22-5/h6,8-9H,7,10H2,1-5H3.
What are the key properties of methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate?
methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate has a molecular weight of 330.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 974162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).