benzyl 1-cyclohexyl-2-methyl-4-phenylpyrrole-3-carboxylate

C25H27NO2 — CID 101492956

IUPACbenzyl 1-cyclohexyl-2-methyl-4-phenylpyrrole-3-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)c(-c2ccccc2)cn1C1CCCCC1
InChIInChI=1S/C25H27NO2/c1-19-24(25(27)28-18-20-11-5-2-6-12-20)23(21-13-7-3-8-14-21)17-26(19)22-15-9-4-10-16-22/h2-3,5-8,11-14,17,22H,4,9-10,15-16,18H2,1H3
InChIKeyHNBLRAZEGBIDIF-UHFFFAOYSA-N
MW373.50 g/mol
LogP6.33
Rot. Bonds5

About benzyl 1-cyclohexyl-2-methyl-4-phenylpyrrole-3-carboxylate

benzyl 1-cyclohexyl-2-methyl-4-phenylpyrrole-3-carboxylate (PubChem CID 101492956) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is benzyl 1-cyclohexyl-2-methyl-4-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-cyclohexyl-2-methyl-4-phenylpyrrole-3-carboxylate
PubChem CID101492956
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Namebenzyl 1-cyclohexyl-2-methyl-4-phenylpyrrole-3-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)c(-c2ccccc2)cn1C1CCCCC1
InChIInChI=1S/C25H27NO2/c1-19-24(25(27)28-18-20-11-5-2-6-12-20)23(21-13-7-3-8-14-21)17-26(19)22-15-9-4-10-16-22/h2-3,5-8,11-14,17,22H,4,9-10,15-16,18H2,1H3
InChIKeyHNBLRAZEGBIDIF-UHFFFAOYSA-N
XLogP6.33
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61308860
benzyl 3-cyclohexyl-5-methyl-1-phenylpyrazole-4-carboxylate
CID 134951291
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate
CID 174258999
ethyl 2-methyl-4-phenyl-1-pyrrol-1-ylpyrrole-3-carboxylate
CID 67945560
benzyl benzoate
CID 2345
benzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate
CID 101492962
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl 2-hydroxy-5-methyl-3-phenylbenzoate
CID 59014793
benzyl 3,5-dimethylbenzoate
CID 54359872

Frequently Asked Questions

What is the IUPAC name of benzyl 1-cyclohexyl-2-methyl-4-phenylpyrrole-3-carboxylate?
The IUPAC name of benzyl 1-cyclohexyl-2-methyl-4-phenylpyrrole-3-carboxylate (CID 101492956) is benzyl 1-cyclohexyl-2-methyl-4-phenylpyrrole-3-carboxylate.
What is the SMILES notation for benzyl 1-cyclohexyl-2-methyl-4-phenylpyrrole-3-carboxylate?
The canonical SMILES for benzyl 1-cyclohexyl-2-methyl-4-phenylpyrrole-3-carboxylate is Cc1c(C(=O)OCc2ccccc2)c(-c2ccccc2)cn1C1CCCCC1.
What is the InChIKey of benzyl 1-cyclohexyl-2-methyl-4-phenylpyrrole-3-carboxylate?
The InChIKey is HNBLRAZEGBIDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-19-24(25(27)28-18-20-11-5-2-6-12-20)23(21-13-7-3-8-14-21)17-26(19)22-15-9-4-10-16-22/h2-3,5-8,11-14,17,22H,4,9-10,15-16,18H2,1H3.
What are the key properties of benzyl 1-cyclohexyl-2-methyl-4-phenylpyrrole-3-carboxylate?
benzyl 1-cyclohexyl-2-methyl-4-phenylpyrrole-3-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-cyclohexyl-2-methyl-4-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 101492956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).