dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate

C17H15FO4 — CID 18476032

IUPACdimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(Cc2ccc(F)cc2)c(C(=O)OC)c1
InChIInChI=1S/C17H15FO4/c1-21-16(19)13-6-5-12(15(10-13)17(20)22-2)9-11-3-7-14(18)8-4-11/h3-8,10H,9H2,1-2H3
InChIKeyZQXPBGPNFAFRRA-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.99
Rot. Bonds4

About dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate

dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate (PubChem CID 18476032) has the molecular formula C17H15FO4 and a molecular weight of 302.30 g/mol. Its IUPAC name is dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate
PubChem CID18476032
Molecular FormulaC17H15FO4
Molecular Weight302.30 g/mol
Exact Mass302.10
IUPAC Namedimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(Cc2ccc(F)cc2)c(C(=O)OC)c1
InChIInChI=1S/C17H15FO4/c1-21-16(19)13-6-5-12(15(10-13)17(20)22-2)9-11-3-7-14(18)8-4-11/h3-8,10H,9H2,1-2H3
InChIKeyZQXPBGPNFAFRRA-UHFFFAOYSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid
CID 18476060
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004
methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
CID 67973755
methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate
CID 18474623
methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
CID 170307924
CID 170307924
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate
CID 69324670
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
dimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate
CID 139404513

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate (CID 18476032) is dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate is COC(=O)c1ccc(Cc2ccc(F)cc2)c(C(=O)OC)c1.
What is the InChIKey of dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate?
The InChIKey is ZQXPBGPNFAFRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO4/c1-21-16(19)13-6-5-12(15(10-13)17(20)22-2)9-11-3-7-14(18)8-4-11/h3-8,10H,9H2,1-2H3.
What are the key properties of dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate?
dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate has a molecular weight of 302.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 18476032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).