(2R)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-1,2-dihydropyrrole-5,5-dicarboxylic acid

C20H16FNO6 — CID 141275277

IUPAC(2R)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-1,2-dihydropyrrole-5,5-dicarboxylic acid
SMILESCOc1ccc([C@H]2NC(C(=O)O)(C(=O)O)C=C2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H16FNO6/c1-28-14-8-4-11(5-9-14)16-15(10-20(22-16,18(24)25)19(26)27)17(23)12-2-6-13(21)7-3-12/h2-10,16,22H,1H3,(H,24,25)(H,26,27)/t16-/m1/s1
InChIKeyQLLWRQDQOIPJNA-MRXNPFEDSA-N
MW385.35 g/mol
LogP2.20
Rot. Bonds6

About (2R)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-1,2-dihydropyrrole-5,5-dicarboxylic acid

(2R)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-1,2-dihydropyrrole-5,5-dicarboxylic acid (PubChem CID 141275277) has the molecular formula C20H16FNO6 and a molecular weight of 385.35 g/mol. Its IUPAC name is (2R)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-1,2-dihydropyrrole-5,5-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-1,2-dihydropyrrole-5,5-dicarboxylic acid
PubChem CID141275277
Molecular FormulaC20H16FNO6
Molecular Weight385.35 g/mol
Exact Mass385.10
IUPAC Name(2R)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-1,2-dihydropyrrole-5,5-dicarboxylic acid
SMILESCOc1ccc([C@H]2NC(C(=O)O)(C(=O)O)C=C2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H16FNO6/c1-28-14-8-4-11(5-9-14)16-15(10-20(22-16,18(24)25)19(26)27)17(23)12-2-6-13(21)7-3-12/h2-10,16,22H,1H3,(H,24,25)(H,26,27)/t16-/m1/s1
InChIKeyQLLWRQDQOIPJNA-MRXNPFEDSA-N
XLogP2.20
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-1,2-dihydropyrrole-5,5-dicarboxylic acid?
The IUPAC name of (2R)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-1,2-dihydropyrrole-5,5-dicarboxylic acid (CID 141275277) is (2R)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-1,2-dihydropyrrole-5,5-dicarboxylic acid.
What is the SMILES notation for (2R)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-1,2-dihydropyrrole-5,5-dicarboxylic acid?
The canonical SMILES for (2R)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-1,2-dihydropyrrole-5,5-dicarboxylic acid is COc1ccc([C@H]2NC(C(=O)O)(C(=O)O)C=C2C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-1,2-dihydropyrrole-5,5-dicarboxylic acid?
The InChIKey is QLLWRQDQOIPJNA-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16FNO6/c1-28-14-8-4-11(5-9-14)16-15(10-20(22-16,18(24)25)19(26)27)17(23)12-2-6-13(21)7-3-12/h2-10,16,22H,1H3,(H,24,25)(H,26,27)/t16-/m1/s1.
What are the key properties of (2R)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-1,2-dihydropyrrole-5,5-dicarboxylic acid?
(2R)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-1,2-dihydropyrrole-5,5-dicarboxylic acid has a molecular weight of 385.35 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-1,2-dihydropyrrole-5,5-dicarboxylic acid is sourced from PubChem (CID 141275277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).