methyl 2-[5-[(2-chloro-6-fluorophenyl)methoxy]-4,7-dimethyl-2-oxochromen-3-yl]acetate

C21H18ClFO5 — CID 1242638

IUPACmethyl 2-[5-[(2-chloro-6-fluorophenyl)methoxy]-4,7-dimethyl-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c(OCc3c(F)cccc3Cl)cc(C)cc2oc1=O
InChIInChI=1S/C21H18ClFO5/c1-11-7-17(27-10-14-15(22)5-4-6-16(14)23)20-12(2)13(9-19(24)26-3)21(25)28-18(20)8-11/h4-8H,9-10H2,1-3H3
InChIKeyDUFWMMINTYRDPQ-UHFFFAOYSA-N
MW404.82 g/mol
LogP4.50
Rot. Bonds5

About methyl 2-[5-[(2-chloro-6-fluorophenyl)methoxy]-4,7-dimethyl-2-oxochromen-3-yl]acetate

methyl 2-[5-[(2-chloro-6-fluorophenyl)methoxy]-4,7-dimethyl-2-oxochromen-3-yl]acetate (PubChem CID 1242638) has the molecular formula C21H18ClFO5 and a molecular weight of 404.82 g/mol. Its IUPAC name is methyl 2-[5-[(2-chloro-6-fluorophenyl)methoxy]-4,7-dimethyl-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(2-chloro-6-fluorophenyl)methoxy]-4,7-dimethyl-2-oxochromen-3-yl]acetate
PubChem CID1242638
Molecular FormulaC21H18ClFO5
Molecular Weight404.82 g/mol
Exact Mass404.08
IUPAC Namemethyl 2-[5-[(2-chloro-6-fluorophenyl)methoxy]-4,7-dimethyl-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c(OCc3c(F)cccc3Cl)cc(C)cc2oc1=O
InChIInChI=1S/C21H18ClFO5/c1-11-7-17(27-10-14-15(22)5-4-6-16(14)23)20-12(2)13(9-19(24)26-3)21(25)28-18(20)8-11/h4-8H,9-10H2,1-3H3
InChIKeyDUFWMMINTYRDPQ-UHFFFAOYSA-N
XLogP4.50
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.82
LogP ≤ 54.50
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

9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3777908
methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
CID 974162
2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797548
methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate
CID 1422245
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-(2-phenylethyl)acetamide
CID 4869246
2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 4914133
methyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate
CID 106955704
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122645484
prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate
CID 4914747
9-[(2-chlorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3724220

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2-chloro-6-fluorophenyl)methoxy]-4,7-dimethyl-2-oxochromen-3-yl]acetate?
The IUPAC name of methyl 2-[5-[(2-chloro-6-fluorophenyl)methoxy]-4,7-dimethyl-2-oxochromen-3-yl]acetate (CID 1242638) is methyl 2-[5-[(2-chloro-6-fluorophenyl)methoxy]-4,7-dimethyl-2-oxochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(2-chloro-6-fluorophenyl)methoxy]-4,7-dimethyl-2-oxochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[(2-chloro-6-fluorophenyl)methoxy]-4,7-dimethyl-2-oxochromen-3-yl]acetate is COC(=O)Cc1c(C)c2c(OCc3c(F)cccc3Cl)cc(C)cc2oc1=O.
What is the InChIKey of methyl 2-[5-[(2-chloro-6-fluorophenyl)methoxy]-4,7-dimethyl-2-oxochromen-3-yl]acetate?
The InChIKey is DUFWMMINTYRDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFO5/c1-11-7-17(27-10-14-15(22)5-4-6-16(14)23)20-12(2)13(9-19(24)26-3)21(25)28-18(20)8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 2-[5-[(2-chloro-6-fluorophenyl)methoxy]-4,7-dimethyl-2-oxochromen-3-yl]acetate?
methyl 2-[5-[(2-chloro-6-fluorophenyl)methoxy]-4,7-dimethyl-2-oxochromen-3-yl]acetate has a molecular weight of 404.82 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(2-chloro-6-fluorophenyl)methoxy]-4,7-dimethyl-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 1242638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).