4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate

C14H19BrO4 — CID 174513946

IUPAC4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCCCCBr)ccc1O
InChIInChI=1S/C14H19BrO4/c1-18-13-10-11(4-6-12(13)16)5-7-14(17)19-9-3-2-8-15/h4,6,10,16H,2-3,5,7-9H2,1H3
InChIKeyWXKGMYBTODAKCV-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.05
Rot. Bonds8

About 4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate

4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate (PubChem CID 174513946) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Name4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
PubChem CID174513946
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Name4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCCCCBr)ccc1O
InChIInChI=1S/C14H19BrO4/c1-18-13-10-11(4-6-12(13)16)5-7-14(17)19-9-3-2-8-15/h4,6,10,16H,2-3,5,7-9H2,1H3
InChIKeyWXKGMYBTODAKCV-UHFFFAOYSA-N
XLogP3.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
CID 101421508
2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate
CID 140538864
[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]butyl] 3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 57393829
3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate
CID 161403308
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
CID 175936648
CID 175936648
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
ethyl 3-[4-hydroxy-3-(3-methoxypropoxy)phenyl]propanoate
CID 66907182
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate?
The IUPAC name of 4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate (CID 174513946) is 4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate.
What is the SMILES notation for 4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate?
The canonical SMILES for 4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate is COc1cc(CCC(=O)OCCCCBr)ccc1O.
What is the InChIKey of 4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate?
The InChIKey is WXKGMYBTODAKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-18-13-10-11(4-6-12(13)16)5-7-14(17)19-9-3-2-8-15/h4,6,10,16H,2-3,5,7-9H2,1H3.
What are the key properties of 4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate?
4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate has a molecular weight of 331.21 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 174513946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).