ethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate

C19H19BrClNO2 — CID 138544063

IUPACethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(Nc3cccc(Cl)c3)c(Br)c2)CCC1
InChIInChI=1S/C19H19BrClNO2/c1-2-24-18(23)19(9-4-10-19)13-7-8-17(16(20)11-13)22-15-6-3-5-14(21)12-15/h3,5-8,11-12,22H,2,4,9-10H2,1H3
InChIKeyKPSRPGROVYGGPF-UHFFFAOYSA-N
MW408.72 g/mol
LogP5.83
Rot. Bonds5

About ethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate

ethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate (PubChem CID 138544063) has the molecular formula C19H19BrClNO2 and a molecular weight of 408.72 g/mol. Its IUPAC name is ethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate
PubChem CID138544063
Molecular FormulaC19H19BrClNO2
Molecular Weight408.72 g/mol
Exact Mass407.03
IUPAC Nameethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(Nc3cccc(Cl)c3)c(Br)c2)CCC1
InChIInChI=1S/C19H19BrClNO2/c1-2-24-18(23)19(9-4-10-19)13-7-8-17(16(20)11-13)22-15-6-3-5-14(21)12-15/h3,5-8,11-12,22H,2,4,9-10H2,1H3
InChIKeyKPSRPGROVYGGPF-UHFFFAOYSA-N
XLogP5.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.72
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate
CID 137463944
ethyl N-[4-chloro-2-(3-chloroanilino)phenyl]carbamate
CID 12930188
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 2-(3-chloroanilino)benzoate
CID 70679381
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
ethyl 3-amino-4-(3-chloroanilino)benzoate
CID 61307975
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
CID 55537512
ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate
CID 67068489
ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate
CID 71404430

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate (CID 138544063) is ethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate is CCOC(=O)C1(c2ccc(Nc3cccc(Cl)c3)c(Br)c2)CCC1.
What is the InChIKey of ethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate?
The InChIKey is KPSRPGROVYGGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNO2/c1-2-24-18(23)19(9-4-10-19)13-7-8-17(16(20)11-13)22-15-6-3-5-14(21)12-15/h3,5-8,11-12,22H,2,4,9-10H2,1H3.
What are the key properties of ethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate?
ethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate has a molecular weight of 408.72 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 138544063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).