methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate

C17H17ClO5 — CID 907261

IUPACmethyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate
SMILESC=C(C)COc1cc2oc(=O)c(CC(=O)OC)c(C)c2cc1Cl
InChIInChI=1S/C17H17ClO5/c1-9(2)8-22-15-7-14-11(5-13(15)18)10(3)12(17(20)23-14)6-16(19)21-4/h5,7H,1,6,8H2,2-4H3
InChIKeyVUGRQLUFSPAQIS-UHFFFAOYSA-N
MW336.77 g/mol
LogP3.43
Rot. Bonds5

About methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate

methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate (PubChem CID 907261) has the molecular formula C17H17ClO5 and a molecular weight of 336.77 g/mol. Its IUPAC name is methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate
PubChem CID907261
Molecular FormulaC17H17ClO5
Molecular Weight336.77 g/mol
Exact Mass336.08
IUPAC Namemethyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate
SMILESC=C(C)COc1cc2oc(=O)c(CC(=O)OC)c(C)c2cc1Cl
InChIInChI=1S/C17H17ClO5/c1-9(2)8-22-15-7-14-11(5-13(15)18)10(3)12(17(20)23-14)6-16(19)21-4/h5,7H,1,6,8H2,2-4H3
InChIKeyVUGRQLUFSPAQIS-UHFFFAOYSA-N
XLogP3.43
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.43
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-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1294723
methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate
CID 2946152
methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate
CID 1422245
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-cyclopropylacetamide
CID 4908372
11-[2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73256811
2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 23986916
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium
CID 7599624
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 4974861
methyl 2-[7-[2-(diethylamino)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1297076
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(furan-2-ylmethyl)acetamide
CID 4914066
2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide
CID 8016200

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate (CID 907261) is methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate is C=C(C)COc1cc2oc(=O)c(CC(=O)OC)c(C)c2cc1Cl.
What is the InChIKey of methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate?
The InChIKey is VUGRQLUFSPAQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO5/c1-9(2)8-22-15-7-14-11(5-13(15)18)10(3)12(17(20)23-14)6-16(19)21-4/h5,7H,1,6,8H2,2-4H3.
What are the key properties of methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate?
methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate has a molecular weight of 336.77 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 907261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).