ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate

C23H21BrClN3O3 — CID 67823033

IUPACethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(Cl)nc(CC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1N
InChIInChI=1S/C23H21BrClN3O3/c1-3-18-27-22(25)21(23(29)31-4-2)28(18)11-15-13-9-10-30-12-16(13)20(24)19(15)14-7-5-6-8-17(14)26/h5-10,12H,3-4,11,26H2,1-2H3
InChIKeyPKSVZIHNGZGMAO-UHFFFAOYSA-N
MW502.80 g/mol
LogP6.03
Rot. Bonds6

About ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate

ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate (PubChem CID 67823033) has the molecular formula C23H21BrClN3O3 and a molecular weight of 502.80 g/mol. Its IUPAC name is ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate
PubChem CID67823033
Molecular FormulaC23H21BrClN3O3
Molecular Weight502.80 g/mol
Exact Mass501.05
IUPAC Nameethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(Cl)nc(CC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1N
InChIInChI=1S/C23H21BrClN3O3/c1-3-18-27-22(25)21(23(29)31-4-2)28(18)11-15-13-9-10-30-12-16(13)20(24)19(15)14-7-5-6-8-17(14)26/h5-10,12H,3-4,11,26H2,1-2H3
InChIKeyPKSVZIHNGZGMAO-UHFFFAOYSA-N
XLogP6.03
TPSA83.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.80
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate
CID 67822550
ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate
CID 67824525
3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide
CID 67822753
3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide
CID 67903906
3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylic acid
CID 67823257
methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate
CID 67907767
1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 57064848
5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide
CID 67892958
3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid
CID 67904390
ethyl (2S,3S)-2-[[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]amino]-3-methylpentanoate
CID 88501151
1-acetyloxyethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate
CID 67823238
3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide
CID 67823226

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate?
The IUPAC name of ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate (CID 67823033) is ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate is CCOC(=O)c1c(Cl)nc(CC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1N.
What is the InChIKey of ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate?
The InChIKey is PKSVZIHNGZGMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN3O3/c1-3-18-27-22(25)21(23(29)31-4-2)28(18)11-15-13-9-10-30-12-16(13)20(24)19(15)14-7-5-6-8-17(14)26/h5-10,12H,3-4,11,26H2,1-2H3.
What are the key properties of ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate?
ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate has a molecular weight of 502.80 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate is sourced from PubChem (CID 67823033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).