4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-methoxy-1-methyl-2,3-dihydropyrrole-2-carboxylic acid

C21H17N3O3 — CID 70950223

IUPAC4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-methoxy-1-methyl-2,3-dihydropyrrole-2-carboxylic acid
SMILESCOC1=C(C#N)C(c2ccc(-c3ccccc3C#N)cc2)C(C(=O)O)N1C
InChIInChI=1S/C21H17N3O3/c1-24-19(21(25)26)18(17(12-23)20(24)27-2)14-9-7-13(8-10-14)16-6-4-3-5-15(16)11-22/h3-10,18-19H,1-2H3,(H,25,26)
InChIKeyAHAMFIFLAFLVOY-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.09
Rot. Bonds4

About 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-methoxy-1-methyl-2,3-dihydropyrrole-2-carboxylic acid

4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-methoxy-1-methyl-2,3-dihydropyrrole-2-carboxylic acid (PubChem CID 70950223) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-methoxy-1-methyl-2,3-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-methoxy-1-methyl-2,3-dihydropyrrole-2-carboxylic acid
PubChem CID70950223
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-methoxy-1-methyl-2,3-dihydropyrrole-2-carboxylic acid
SMILESCOC1=C(C#N)C(c2ccc(-c3ccccc3C#N)cc2)C(C(=O)O)N1C
InChIInChI=1S/C21H17N3O3/c1-24-19(21(25)26)18(17(12-23)20(24)27-2)14-9-7-13(8-10-14)16-6-4-3-5-15(16)11-22/h3-10,18-19H,1-2H3,(H,25,26)
InChIKeyAHAMFIFLAFLVOY-UHFFFAOYSA-N
XLogP3.09
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate
CID 70950129
4-Cyano-3-[4-(2,4-difluorophenyl)phenyl]-5-ethyl-1-methyl-2,3-dihydropyrrole-2-carboxylic acid
CID 70950215
4-Cyano-5-ethyl-1-methyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]-2,3-dihydropyrrole-2-carboxylic acid
CID 70950224
4-Cyano-5-ethyl-3-[4-(4-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylic acid
CID 70950250
4-Cyano-3-[4-(2-cyanophenyl)phenyl]-5-fluoro-1-methyl-2,3-dihydropyrrole-2-carboxylic acid
CID 70950316
ethyl (2R,3R)-1-cyano-2-(4-methylphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 101780172
2-(r)-(3-(s)-((4-(3-(4Cyanophenyl)propyl)piperidin-1-yl)methyl)-4-(s)-phenylpyrrolidin-1-yl)-2-(cyclohexyl)acetic acid
CID 20672371
2-[3-[[4-[3-(4-Cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 21180656
2-(Dimethylamino)-4-(4-phenylphenyl)butanoic acid
CID 21526084
(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 59963179
(2S)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 59963187
(2S)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 59963213

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-methoxy-1-methyl-2,3-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-methoxy-1-methyl-2,3-dihydropyrrole-2-carboxylic acid (CID 70950223) is 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-methoxy-1-methyl-2,3-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-methoxy-1-methyl-2,3-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-methoxy-1-methyl-2,3-dihydropyrrole-2-carboxylic acid is COC1=C(C#N)C(c2ccc(-c3ccccc3C#N)cc2)C(C(=O)O)N1C.
What is the InChIKey of 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-methoxy-1-methyl-2,3-dihydropyrrole-2-carboxylic acid?
The InChIKey is AHAMFIFLAFLVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-24-19(21(25)26)18(17(12-23)20(24)27-2)14-9-7-13(8-10-14)16-6-4-3-5-15(16)11-22/h3-10,18-19H,1-2H3,(H,25,26).
What are the key properties of 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-methoxy-1-methyl-2,3-dihydropyrrole-2-carboxylic acid?
4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-methoxy-1-methyl-2,3-dihydropyrrole-2-carboxylic acid has a molecular weight of 359.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-methoxy-1-methyl-2,3-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 70950223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).