methyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate

C26H22FNO3 — CID 56588548

IUPACmethyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)NC=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H22FNO3/c1-31-25(30)26(16-18-8-4-2-5-9-18)23(19-10-6-3-7-11-19)22(17-28-26)24(29)20-12-14-21(27)15-13-20/h2-15,17,23,28H,16H2,1H3/t23-,26+/m0/s1
InChIKeyGFUDNKDASYCJQQ-JYFHCDHNSA-N
MW415.46 g/mol
LogP4.43
Rot. Bonds6

About methyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate

methyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate (PubChem CID 56588548) has the molecular formula C26H22FNO3 and a molecular weight of 415.46 g/mol. Its IUPAC name is methyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate
PubChem CID56588548
Molecular FormulaC26H22FNO3
Molecular Weight415.46 g/mol
Exact Mass415.16
IUPAC Namemethyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)NC=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H22FNO3/c1-31-25(30)26(16-18-8-4-2-5-9-18)23(19-10-6-3-7-11-19)22(17-28-26)24(29)20-12-14-21(27)15-13-20/h2-15,17,23,28H,16H2,1H3/t23-,26+/m0/s1
InChIKeyGFUDNKDASYCJQQ-JYFHCDHNSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate (CID 56588548) is methyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate is COC(=O)[C@]1(Cc2ccccc2)NC=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate?
The InChIKey is GFUDNKDASYCJQQ-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H22FNO3/c1-31-25(30)26(16-18-8-4-2-5-9-18)23(19-10-6-3-7-11-19)22(17-28-26)24(29)20-12-14-21(27)15-13-20/h2-15,17,23,28H,16H2,1H3/t23-,26+/m0/s1.
What are the key properties of methyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate?
methyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate has a molecular weight of 415.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 56588548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).