(7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C16H14Cl2O4 — CID 2453151

IUPAC(7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1ccc2c(COC(=O)[C@]3(C)CC3(Cl)Cl)cc(=O)oc2c1
InChIInChI=1S/C16H14Cl2O4/c1-9-3-4-11-10(6-13(19)22-12(11)5-9)7-21-14(20)15(2)8-16(15,17)18/h3-6H,7-8H2,1-2H3/t15-/m0/s1
InChIKeyOSHOCGBBSMQNFS-HNNXBMFYSA-N
MW341.19 g/mol
LogP3.73
Rot. Bonds3

About (7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

(7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 2453151) has the molecular formula C16H14Cl2O4 and a molecular weight of 341.19 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID2453151
Molecular FormulaC16H14Cl2O4
Molecular Weight341.19 g/mol
Exact Mass340.03
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1ccc2c(COC(=O)[C@]3(C)CC3(Cl)Cl)cc(=O)oc2c1
InChIInChI=1S/C16H14Cl2O4/c1-9-3-4-11-10(6-13(19)22-12(11)5-9)7-21-14(20)15(2)8-16(15,17)18/h3-6H,7-8H2,1-2H3/t15-/m0/s1
InChIKeyOSHOCGBBSMQNFS-HNNXBMFYSA-N
XLogP3.73
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864026
(7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 3491815
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methyl-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
CID 2548027
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate
CID 42903813
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7833913
(7-methyl-2-oxochromen-4-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7714918
(4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55318997
(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2121546

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 2453151) is (7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is Cc1ccc2c(COC(=O)[C@]3(C)CC3(Cl)Cl)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is OSHOCGBBSMQNFS-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14Cl2O4/c1-9-3-4-11-10(6-13(19)22-12(11)5-9)7-21-14(20)15(2)8-16(15,17)18/h3-6H,7-8H2,1-2H3/t15-/m0/s1.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
(7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 341.19 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 2453151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).