methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate

C18H18FNO4 — CID 31917214

IUPACmethyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(C)Cc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C18H18FNO4/c1-20(11-12-4-9-16(23-2)15(19)10-12)17(21)13-5-7-14(8-6-13)18(22)24-3/h4-10H,11H2,1-3H3
InChIKeyJNGNBDZICGSPCF-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.89
Rot. Bonds5

About methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate

methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate (PubChem CID 31917214) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate
PubChem CID31917214
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Namemethyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(C)Cc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C18H18FNO4/c1-20(11-12-4-9-16(23-2)15(19)10-12)17(21)13-5-7-14(8-6-13)18(22)24-3/h4-10H,11H2,1-3H3
InChIKeyJNGNBDZICGSPCF-UHFFFAOYSA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 78797061
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 60652530
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylsulfanylmethyl)benzamide
CID 86978090
N-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethoxy-N-methylbenzamide
CID 18115808
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 32762574
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methoxy-N-methylbenzamide
CID 78796913
methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate
CID 46690122
5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 60735669
methyl 4-[[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]methyl]benzoate
CID 18200158
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 18145614
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide
CID 54867216
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate (CID 31917214) is methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(C)Cc2ccc(OC)c(F)c2)cc1.
What is the InChIKey of methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate?
The InChIKey is JNGNBDZICGSPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-20(11-12-4-9-16(23-2)15(19)10-12)17(21)13-5-7-14(8-6-13)18(22)24-3/h4-10H,11H2,1-3H3.
What are the key properties of methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate?
methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate has a molecular weight of 331.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate is sourced from PubChem (CID 31917214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).