benzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate

C32H33NO3 — CID 101492962

IUPACbenzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate
SMILESCC1=C(C(=O)c2ccccc2)N(C2CCCCC2)C(c2ccccc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C32H33NO3/c1-23-28(32(35)36-22-24-14-6-2-7-15-24)30(25-16-8-3-9-17-25)33(27-20-12-5-13-21-27)29(23)31(34)26-18-10-4-11-19-26/h2-4,6-11,14-19,27-28,30H,5,12-13,20-22H2,1H3
InChIKeyPUTWWZMEBLGSIU-UHFFFAOYSA-N
MW479.62 g/mol
LogP6.89
Rot. Bonds7

About benzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate

benzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate (PubChem CID 101492962) has the molecular formula C32H33NO3 and a molecular weight of 479.62 g/mol. Its IUPAC name is benzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate
PubChem CID101492962
Molecular FormulaC32H33NO3
Molecular Weight479.62 g/mol
Exact Mass479.25
IUPAC Namebenzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate
SMILESCC1=C(C(=O)c2ccccc2)N(C2CCCCC2)C(c2ccccc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C32H33NO3/c1-23-28(32(35)36-22-24-14-6-2-7-15-24)30(25-16-8-3-9-17-25)33(27-20-12-5-13-21-27)29(23)31(34)26-18-10-4-11-19-26/h2-4,6-11,14-19,27-28,30H,5,12-13,20-22H2,1H3
InChIKeyPUTWWZMEBLGSIU-UHFFFAOYSA-N
XLogP6.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 54733301
ethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate
CID 122397231
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid
CID 170988150
benzyl 1-cyclohexyl-2-methyl-4-phenylpyrrole-3-carboxylate
CID 101492956
methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate
CID 135036503
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate
CID 67793290
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881

Frequently Asked Questions

What is the IUPAC name of benzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate?
The IUPAC name of benzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate (CID 101492962) is benzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate.
What is the SMILES notation for benzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate?
The canonical SMILES for benzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate is CC1=C(C(=O)c2ccccc2)N(C2CCCCC2)C(c2ccccc2)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate?
The InChIKey is PUTWWZMEBLGSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO3/c1-23-28(32(35)36-22-24-14-6-2-7-15-24)30(25-16-8-3-9-17-25)33(27-20-12-5-13-21-27)29(23)31(34)26-18-10-4-11-19-26/h2-4,6-11,14-19,27-28,30H,5,12-13,20-22H2,1H3.
What are the key properties of benzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate?
benzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 101492962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).