ethyl 4-(3-bromophenyl)-4-hydroxypentanoate

C13H17BrO3 — CID 66324035

IUPACethyl 4-(3-bromophenyl)-4-hydroxypentanoate
SMILESCCOC(=O)CCC(C)(O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrO3/c1-3-17-12(15)7-8-13(2,16)10-5-4-6-11(14)9-10/h4-6,9,16H,3,7-8H2,1-2H3
InChIKeyPYSHYAXSWDFIGQ-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.00
Rot. Bonds5

About ethyl 4-(3-bromophenyl)-4-hydroxypentanoate

ethyl 4-(3-bromophenyl)-4-hydroxypentanoate (PubChem CID 66324035) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is ethyl 4-(3-bromophenyl)-4-hydroxypentanoate.

Molecular Properties

Compound Nameethyl 4-(3-bromophenyl)-4-hydroxypentanoate
PubChem CID66324035
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Nameethyl 4-(3-bromophenyl)-4-hydroxypentanoate
SMILESCCOC(=O)CCC(C)(O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrO3/c1-3-17-12(15)7-8-13(2,16)10-5-4-6-11(14)9-10/h4-6,9,16H,3,7-8H2,1-2H3
InChIKeyPYSHYAXSWDFIGQ-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate
CID 66321896
ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate
CID 66321487
ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate
CID 64539273
2-(3-bromophenyl)nonan-2-ol
CID 65144812
2-(3-bromophenyl)-1-(ethylamino)propan-2-ol
CID 62773970
ethyl 4-(3-bromophenyl)-4-chlorobutanoate
CID 103440052
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
2-(3-bromophenyl)-1-methoxypropan-2-ol
CID 79566424
ethyl 4-hydroxy-4-(2,4,6-trimethylphenyl)pentanoate
CID 66321481
2-(3-bromophenyl)hept-5-yn-2-ol
CID 104809276
3-(3-bromophenyl)pentan-3-ol
CID 57443482
2-(3-bromophenyl)propan-2-ol;ethanol
CID 144557078

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromophenyl)-4-hydroxypentanoate?
The IUPAC name of ethyl 4-(3-bromophenyl)-4-hydroxypentanoate (CID 66324035) is ethyl 4-(3-bromophenyl)-4-hydroxypentanoate.
What is the SMILES notation for ethyl 4-(3-bromophenyl)-4-hydroxypentanoate?
The canonical SMILES for ethyl 4-(3-bromophenyl)-4-hydroxypentanoate is CCOC(=O)CCC(C)(O)c1cccc(Br)c1.
What is the InChIKey of ethyl 4-(3-bromophenyl)-4-hydroxypentanoate?
The InChIKey is PYSHYAXSWDFIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-3-17-12(15)7-8-13(2,16)10-5-4-6-11(14)9-10/h4-6,9,16H,3,7-8H2,1-2H3.
What are the key properties of ethyl 4-(3-bromophenyl)-4-hydroxypentanoate?
ethyl 4-(3-bromophenyl)-4-hydroxypentanoate has a molecular weight of 301.18 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromophenyl)-4-hydroxypentanoate is sourced from PubChem (CID 66324035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).