3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid

C14H17BrO4 — CID 43627080

IUPAC3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OC1CCCC1
InChIInChI=1S/C14H17BrO4/c1-2-18-12-8-9(14(16)17)7-11(15)13(12)19-10-5-3-4-6-10/h7-8,10H,2-6H2,1H3,(H,16,17)
InChIKeyUEQJNFZWPIWUDN-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.87
Rot. Bonds5

About 3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid

3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid (PubChem CID 43627080) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid
PubChem CID43627080
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OC1CCCC1
InChIInChI=1S/C14H17BrO4/c1-2-18-12-8-9(14(16)17)7-11(15)13(12)19-10-5-3-4-6-10/h7-8,10H,2-6H2,1H3,(H,16,17)
InChIKeyUEQJNFZWPIWUDN-UHFFFAOYSA-N
XLogP3.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dibromo-4-cyclopentyloxybenzoic acid
CID 107738683
1-(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)-N-methylmethanamine
CID 43626927
3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
CID 8706851
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 60886297
3-chloro-4-cyclopentyloxy-5-methoxybenzoic acid
CID 894048
3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 43627087
3-cyclopentyloxy-4-ethylbenzoic acid
CID 54073222
N-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylideneamino]aniline
CID 169383453
3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid
CID 63529529
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone
CID 25489180
3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43627113

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid?
The IUPAC name of 3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid (CID 43627080) is 3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid.
What is the SMILES notation for 3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid?
The canonical SMILES for 3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid is CCOc1cc(C(=O)O)cc(Br)c1OC1CCCC1.
What is the InChIKey of 3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid?
The InChIKey is UEQJNFZWPIWUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-2-18-12-8-9(14(16)17)7-11(15)13(12)19-10-5-3-4-6-10/h7-8,10H,2-6H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid?
3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid is sourced from PubChem (CID 43627080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).