dimethyl 1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2,4-dicarboxylate

C16H16FNO4 — CID 3727856

IUPACdimethyl 1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C16H16FNO4/c1-10-13(15(19)21-2)8-14(16(20)22-3)18(10)9-11-4-6-12(17)7-5-11/h4-8H,9H2,1-3H3
InChIKeyBZKOSMWDWCMNAZ-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.56
Rot. Bonds4

About dimethyl 1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2,4-dicarboxylate

dimethyl 1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2,4-dicarboxylate (PubChem CID 3727856) has the molecular formula C16H16FNO4 and a molecular weight of 305.31 g/mol. Its IUPAC name is dimethyl 1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2,4-dicarboxylate
PubChem CID3727856
Molecular FormulaC16H16FNO4
Molecular Weight305.31 g/mol
Exact Mass305.11
IUPAC Namedimethyl 1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C16H16FNO4/c1-10-13(15(19)21-2)8-14(16(20)22-3)18(10)9-11-4-6-12(17)7-5-11/h4-8H,9H2,1-3H3
InChIKeyBZKOSMWDWCMNAZ-UHFFFAOYSA-N
XLogP2.56
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
1H-Pyrrole-2,4-dicarboxylic acid, 1,3,5-trimethyl-, diethyl ester
CID 226756
Ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethyl-1H-pyrrole-2-carboxylate
CID 4165375
3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid O4-ethyl ester O2-[(2-fluorophenyl)methyl] ester
CID 2483195
Dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate
CID 3443305
4-Ethyl 2-[(4-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 24242464
1H-Pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-phenyl-
CID 3235924
ethyl 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 661090
(5-Methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate
CID 10832157
1H-Pyrrole-2-carboxylic acid, 1-ethyl-3,5-dimethyl-4-[[4-(phenylmethyl)-1-piperazinyl]carbonyl]-, ethyl ester
CID 20879070
1H-Pyrrole-2,4-dicarboxylicacid,3,5-dimethyl-,2-[(4-fluorophenyl)methyl]4-methylester(9ci)
CID 657789
2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601268

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2,4-dicarboxylate?
The IUPAC name of dimethyl 1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2,4-dicarboxylate (CID 3727856) is dimethyl 1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2,4-dicarboxylate?
The canonical SMILES for dimethyl 1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2,4-dicarboxylate is COC(=O)c1cc(C(=O)OC)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of dimethyl 1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2,4-dicarboxylate?
The InChIKey is BZKOSMWDWCMNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4/c1-10-13(15(19)21-2)8-14(16(20)22-3)18(10)9-11-4-6-12(17)7-5-11/h4-8H,9H2,1-3H3.
What are the key properties of dimethyl 1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2,4-dicarboxylate?
dimethyl 1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2,4-dicarboxylate has a molecular weight of 305.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2,4-dicarboxylate is sourced from PubChem (CID 3727856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).