[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate

C18H16F2O6 — CID 2612428

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C18H16F2O6/c1-23-15-8-5-12(9-16(15)24-2)14(21)10-25-17(22)11-3-6-13(7-4-11)26-18(19)20/h3-9,18H,10H2,1-2H3
InChIKeyHBPMQWBRKLRVMP-UHFFFAOYSA-N
MW366.32 g/mol
LogP3.34
Rot. Bonds8

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate (PubChem CID 2612428) has the molecular formula C18H16F2O6 and a molecular weight of 366.32 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
PubChem CID2612428
Molecular FormulaC18H16F2O6
Molecular Weight366.32 g/mol
Exact Mass366.09
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C18H16F2O6/c1-23-15-8-5-12(9-16(15)24-2)14(21)10-25-17(22)11-3-6-13(7-4-11)26-18(19)20/h3-9,18H,10H2,1-2H3
InChIKeyHBPMQWBRKLRVMP-UHFFFAOYSA-N
XLogP3.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678570
[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 9467947
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2537878
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 2592323
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907939
(2-methoxy-4-methylphenyl) 4-(difluoromethoxy)benzoate
CID 78780409
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 18123440
methyl 4-[[4-(difluoromethoxy)phenyl]methoxy]-3-methoxybenzoate
CID 60558779
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 46805056
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 2511319

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate (CID 2612428) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate is COc1ccc(C(=O)COC(=O)c2ccc(OC(F)F)cc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The InChIKey is HBPMQWBRKLRVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O6/c1-23-15-8-5-12(9-16(15)24-2)14(21)10-25-17(22)11-3-6-13(7-4-11)26-18(19)20/h3-9,18H,10H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate has a molecular weight of 366.32 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 2612428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).