methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate

C18H20FNO3 — CID 69037624

IUPACmethyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(F)cc2)c(OCCN(C)C)c1
InChIInChI=1S/C18H20FNO3/c1-20(2)10-11-23-17-12-14(18(21)22-3)6-9-16(17)13-4-7-15(19)8-5-13/h4-9,12H,10-11H2,1-3H3
InChIKeyFLWQONQMRCRGCV-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.22
Rot. Bonds6

About methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate

methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate (PubChem CID 69037624) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate
PubChem CID69037624
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Namemethyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(F)cc2)c(OCCN(C)C)c1
InChIInChI=1S/C18H20FNO3/c1-20(2)10-11-23-17-12-14(18(21)22-3)6-9-16(17)13-4-7-15(19)8-5-13/h4-9,12H,10-11H2,1-3H3
InChIKeyFLWQONQMRCRGCV-UHFFFAOYSA-N
XLogP3.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate
CID 91970397
methyl 4-[2-(2-methoxyethoxy)phenyl]benzoate
CID 67257428
methyl 4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-methoxyphenyl]benzoate
CID 22730529
methyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate
CID 134391727
1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-fluorophenyl]propan-1-one
CID 174427298
3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 69218969
methyl 4-[2-(3-aminopropoxy)phenyl]benzoate
CID 170456514
cyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate
CID 93204052
CID 170307924
CID 170307924
[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]methanol
CID 107698691
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate?
The IUPAC name of methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate (CID 69037624) is methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate.
What is the SMILES notation for methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate?
The canonical SMILES for methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate is COC(=O)c1ccc(-c2ccc(F)cc2)c(OCCN(C)C)c1.
What is the InChIKey of methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate?
The InChIKey is FLWQONQMRCRGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-20(2)10-11-23-17-12-14(18(21)22-3)6-9-16(17)13-4-7-15(19)8-5-13/h4-9,12H,10-11H2,1-3H3.
What are the key properties of methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate?
methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate has a molecular weight of 317.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate is sourced from PubChem (CID 69037624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).