benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate

C21H19NO3 — CID 1230917

IUPACbenzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)[nH]c(C(=O)c2ccccc2)c1C
InChIInChI=1S/C21H19NO3/c1-14-15(2)19(21(24)25-13-16-9-5-3-6-10-16)22-18(14)20(23)17-11-7-4-8-12-17/h3-12,22H,13H2,1-2H3
InChIKeyQFMFJUQRKUSEGW-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.22
Rot. Bonds5

About benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate

benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 1230917) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID1230917
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Namebenzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)[nH]c(C(=O)c2ccccc2)c1C
InChIInChI=1S/C21H19NO3/c1-14-15(2)19(21(24)25-13-16-9-5-3-6-10-16)22-18(14)20(23)17-11-7-4-8-12-17/h3-12,22H,13H2,1-2H3
InChIKeyQFMFJUQRKUSEGW-UHFFFAOYSA-N
XLogP4.22
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11134630
benzyl 5-[2,2-dichloro-1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 10697978
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate
CID 21051105
benzyl benzoate
CID 2345
benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 3459191
benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 15229651
benzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 4283801
benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 13220947
benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170895690
benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
CID 14056635
benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 1268773

Frequently Asked Questions

What is the IUPAC name of benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 1230917) is benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate is Cc1c(C(=O)OCc2ccccc2)[nH]c(C(=O)c2ccccc2)c1C.
What is the InChIKey of benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is QFMFJUQRKUSEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-14-15(2)19(21(24)25-13-16-9-5-3-6-10-16)22-18(14)20(23)17-11-7-4-8-12-17/h3-12,22H,13H2,1-2H3.
What are the key properties of benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 1230917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).