methyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate

C16H18Cl2O5 — CID 155762813

IUPACmethyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
SMILESCOC(=O)CC1COc2c(Cl)cc(Cl)cc2C1C(C)C(=O)OC
InChIInChI=1S/C16H18Cl2O5/c1-8(16(20)22-3)14-9(4-13(19)21-2)7-23-15-11(14)5-10(17)6-12(15)18/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyAWZRACPTVFJQGH-UHFFFAOYSA-N
MW361.22 g/mol
LogP3.46
Rot. Bonds4

About methyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate

methyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate (PubChem CID 155762813) has the molecular formula C16H18Cl2O5 and a molecular weight of 361.22 g/mol. Its IUPAC name is methyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
PubChem CID155762813
Molecular FormulaC16H18Cl2O5
Molecular Weight361.22 g/mol
Exact Mass360.05
IUPAC Namemethyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
SMILESCOC(=O)CC1COc2c(Cl)cc(Cl)cc2C1C(C)C(=O)OC
InChIInChI=1S/C16H18Cl2O5/c1-8(16(20)22-3)14-9(4-13(19)21-2)7-23-15-11(14)5-10(17)6-12(15)18/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyAWZRACPTVFJQGH-UHFFFAOYSA-N
XLogP3.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate with MolForge

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Related Compounds

methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
CID 155762836
methyl 2-[6-fluoro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
CID 155762833
dimethyl 2-[6,8-dibutyl-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate
CID 155471697
methyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate
CID 170361168
methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate
CID 170361134
(3R,4R)-3-amino-6,8-dichloro-3,4-dihydro-2H-chromen-4-ol
CID 99909432
methyl 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 140664095
methyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate
CID 11118071
methyl 2-[(3S)-6-[1-(2,4-dichlorophenyl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 118667053
6,8-dichloro-N-(1-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 43758423
2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-N,N-dimethylpropanamide
CID 43778180
methyl 2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-methylpropanoate
CID 43787215

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate?
The IUPAC name of methyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate (CID 155762813) is methyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate.
What is the SMILES notation for methyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate?
The canonical SMILES for methyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate is COC(=O)CC1COc2c(Cl)cc(Cl)cc2C1C(C)C(=O)OC.
What is the InChIKey of methyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate?
The InChIKey is AWZRACPTVFJQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2O5/c1-8(16(20)22-3)14-9(4-13(19)21-2)7-23-15-11(14)5-10(17)6-12(15)18/h5-6,8-9,14H,4,7H2,1-3H3.
What are the key properties of methyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate?
methyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate has a molecular weight of 361.22 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6,8-dichloro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate is sourced from PubChem (CID 155762813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).