ethyl 2-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]cyclopentene-1-carboxylate

C18H22BrNO5 — CID 168944742

IUPACethyl 2-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(C(=O)NCCc2cc(OC)c(Br)cc2O)CCC1
InChIInChI=1S/C18H22BrNO5/c1-3-25-18(23)13-6-4-5-12(13)17(22)20-8-7-11-9-16(24-2)14(19)10-15(11)21/h9-10,21H,3-8H2,1-2H3,(H,20,22)
InChIKeyRDXSDUXBDUFATJ-UHFFFAOYSA-N
MW412.28 g/mol
LogP2.87
Rot. Bonds7

About ethyl 2-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]cyclopentene-1-carboxylate

ethyl 2-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]cyclopentene-1-carboxylate (PubChem CID 168944742) has the molecular formula C18H22BrNO5 and a molecular weight of 412.28 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]cyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]cyclopentene-1-carboxylate
PubChem CID168944742
Molecular FormulaC18H22BrNO5
Molecular Weight412.28 g/mol
Exact Mass411.07
IUPAC Nameethyl 2-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(C(=O)NCCc2cc(OC)c(Br)cc2O)CCC1
InChIInChI=1S/C18H22BrNO5/c1-3-25-18(23)13-6-4-5-12(13)17(22)20-8-7-11-9-16(24-2)14(19)10-15(11)21/h9-10,21H,3-8H2,1-2H3,(H,20,22)
InChIKeyRDXSDUXBDUFATJ-UHFFFAOYSA-N
XLogP2.87
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propyl N-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethyl]carbamate
CID 168944771
ethylcarbamoyloxymethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944840
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-difluorobenzamide
CID 9247147
N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate
CID 168944888
ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate
CID 25016408
ethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate
CID 134124647
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686
2-(3-aminopropyl)-4-bromo-5-methoxyphenol
CID 117403912
(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide
CID 168944871
[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate
CID 168944737
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide
CID 27447213

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]cyclopentene-1-carboxylate?
The IUPAC name of ethyl 2-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]cyclopentene-1-carboxylate (CID 168944742) is ethyl 2-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]cyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]cyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]cyclopentene-1-carboxylate is CCOC(=O)C1=C(C(=O)NCCc2cc(OC)c(Br)cc2O)CCC1.
What is the InChIKey of ethyl 2-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]cyclopentene-1-carboxylate?
The InChIKey is RDXSDUXBDUFATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO5/c1-3-25-18(23)13-6-4-5-12(13)17(22)20-8-7-11-9-16(24-2)14(19)10-15(11)21/h9-10,21H,3-8H2,1-2H3,(H,20,22).
What are the key properties of ethyl 2-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]cyclopentene-1-carboxylate?
ethyl 2-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]cyclopentene-1-carboxylate has a molecular weight of 412.28 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]cyclopentene-1-carboxylate is sourced from PubChem (CID 168944742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).