[1-(2-bromophenyl)cyclopropyl] 2-methyl-4-phenoxybutanoate

C20H21BrO3 — CID 167852399

IUPAC[1-(2-bromophenyl)cyclopropyl] 2-methyl-4-phenoxybutanoate
SMILESCC(CCOc1ccccc1)C(=O)OC1(c2ccccc2Br)CC1
InChIInChI=1S/C20H21BrO3/c1-15(11-14-23-16-7-3-2-4-8-16)19(22)24-20(12-13-20)17-9-5-6-10-18(17)21/h2-10,15H,11-14H2,1H3
InChIKeyZJPANQZXHQCGOK-UHFFFAOYSA-N
MW389.29 g/mol
LogP5.09
Rot. Bonds7

About [1-(2-bromophenyl)cyclopropyl] 2-methyl-4-phenoxybutanoate

[1-(2-bromophenyl)cyclopropyl] 2-methyl-4-phenoxybutanoate (PubChem CID 167852399) has the molecular formula C20H21BrO3 and a molecular weight of 389.29 g/mol. Its IUPAC name is [1-(2-bromophenyl)cyclopropyl] 2-methyl-4-phenoxybutanoate.

Molecular Properties

Compound Name[1-(2-bromophenyl)cyclopropyl] 2-methyl-4-phenoxybutanoate
PubChem CID167852399
Molecular FormulaC20H21BrO3
Molecular Weight389.29 g/mol
Exact Mass388.07
IUPAC Name[1-(2-bromophenyl)cyclopropyl] 2-methyl-4-phenoxybutanoate
SMILESCC(CCOc1ccccc1)C(=O)OC1(c2ccccc2Br)CC1
InChIInChI=1S/C20H21BrO3/c1-15(11-14-23-16-7-3-2-4-8-16)19(22)24-20(12-13-20)17-9-5-6-10-18(17)21/h2-10,15H,11-14H2,1H3
InChIKeyZJPANQZXHQCGOK-UHFFFAOYSA-N
XLogP5.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.29
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 2-methyl-4-phenoxybutanoate
CID 174931468
1-[[(2S)-2-methyl-4-phenoxybutanoyl]amino]cyclopentane-1-carboxamide
CID 97087003
methyl (2R)-2-(methylamino)-4-phenoxybutanoate
CID 165124826
N-(2-hydroxy-2-methylpropyl)-N,2-dimethyl-4-phenoxybutanamide
CID 111698199
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-phenoxybutanamide
CID 111539402
N-[(1-hydroxycyclopentyl)methyl]-2-methyl-4-phenoxybutanamide
CID 111499089
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 120808139
N-(2-hydroxy-2,3-dimethylbutyl)-2-methyl-4-phenoxybutanamide
CID 111499105
4-phenoxybutan-2-yl carbamate
CID 175408222
(3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid
CID 124691378
(3S)-3-methyl-1-[(2S)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid
CID 124693554
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 119413028

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromophenyl)cyclopropyl] 2-methyl-4-phenoxybutanoate?
The IUPAC name of [1-(2-bromophenyl)cyclopropyl] 2-methyl-4-phenoxybutanoate (CID 167852399) is [1-(2-bromophenyl)cyclopropyl] 2-methyl-4-phenoxybutanoate.
What is the SMILES notation for [1-(2-bromophenyl)cyclopropyl] 2-methyl-4-phenoxybutanoate?
The canonical SMILES for [1-(2-bromophenyl)cyclopropyl] 2-methyl-4-phenoxybutanoate is CC(CCOc1ccccc1)C(=O)OC1(c2ccccc2Br)CC1.
What is the InChIKey of [1-(2-bromophenyl)cyclopropyl] 2-methyl-4-phenoxybutanoate?
The InChIKey is ZJPANQZXHQCGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO3/c1-15(11-14-23-16-7-3-2-4-8-16)19(22)24-20(12-13-20)17-9-5-6-10-18(17)21/h2-10,15H,11-14H2,1H3.
What are the key properties of [1-(2-bromophenyl)cyclopropyl] 2-methyl-4-phenoxybutanoate?
[1-(2-bromophenyl)cyclopropyl] 2-methyl-4-phenoxybutanoate has a molecular weight of 389.29 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromophenyl)cyclopropyl] 2-methyl-4-phenoxybutanoate is sourced from PubChem (CID 167852399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).