methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate

C17H17ClO6 — CID 2946152

IUPACmethyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc(Cl)c(OC(C)C(C)=O)cc2oc1=O
InChIInChI=1S/C17H17ClO6/c1-8-11-5-13(18)15(23-10(3)9(2)19)7-14(11)24-17(21)12(8)6-16(20)22-4/h5,7,10H,6H2,1-4H3
InChIKeyRVLQXEHKPXQZGV-UHFFFAOYSA-N
MW352.77 g/mol
LogP2.83
Rot. Bonds5

About methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate

methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate (PubChem CID 2946152) has the molecular formula C17H17ClO6 and a molecular weight of 352.77 g/mol. Its IUPAC name is methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate
PubChem CID2946152
Molecular FormulaC17H17ClO6
Molecular Weight352.77 g/mol
Exact Mass352.07
IUPAC Namemethyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc(Cl)c(OC(C)C(C)=O)cc2oc1=O
InChIInChI=1S/C17H17ClO6/c1-8-11-5-13(18)15(23-10(3)9(2)19)7-14(11)24-17(21)12(8)6-16(20)22-4/h5,7,10H,6H2,1-4H3
InChIKeyRVLQXEHKPXQZGV-UHFFFAOYSA-N
XLogP2.83
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate with MolForge

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Related Compounds

6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 40545511
6-chloro-3-hexyl-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 40545512
3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 42154879
methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate
CID 906861
methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate
CID 907261
methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1294723
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-cyclopropylacetamide
CID 4908372
methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate
CID 1422245
methyl (2R)-2-[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxypropanoate
CID 907412
ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 681430
methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate
CID 1307141
methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 42235094

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate (CID 2946152) is methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate is COC(=O)Cc1c(C)c2cc(Cl)c(OC(C)C(C)=O)cc2oc1=O.
What is the InChIKey of methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate?
The InChIKey is RVLQXEHKPXQZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO6/c1-8-11-5-13(18)15(23-10(3)9(2)19)7-14(11)24-17(21)12(8)6-16(20)22-4/h5,7,10H,6H2,1-4H3.
What are the key properties of methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate?
methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate has a molecular weight of 352.77 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate is sourced from PubChem (CID 2946152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).