2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate

C19H20O5 — CID 166903614

IUPAC2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate
SMILESCCCC(=O)OCCOc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C19H20O5/c1-2-6-18(21)24-12-11-23-15-9-10-16(17(20)13-15)19(22)14-7-4-3-5-8-14/h3-5,7-10,13,20H,2,6,11-12H2,1H3
InChIKeyRXQBQLNXSBOADI-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.35
Rot. Bonds8

About 2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate

2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate (PubChem CID 166903614) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate.

Molecular Properties

Compound Name2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate
PubChem CID166903614
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate
SMILESCCCC(=O)OCCOc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C19H20O5/c1-2-6-18(21)24-12-11-23-15-9-10-16(17(20)13-15)19(22)14-7-4-3-5-8-14/h3-5,7-10,13,20H,2,6,11-12H2,1H3
InChIKeyRXQBQLNXSBOADI-UHFFFAOYSA-N
XLogP3.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
[2-hydroxy-4-(3-hydroxypropoxy)phenyl]-phenylmethanone
CID 10945581
carbanide;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;yttrium
CID 158307427
ethoxyethane;[4-(3-ethoxypropoxy)-2-hydroxyphenyl]-phenylmethanone
CID 162734558
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
[4-(6-aminohexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 54336810
[4-[2-(dimethylamino)ethoxy]-2-hydroxyphenyl]-phenylmethanone
CID 3019350
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium
CID 59746989

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate?
The IUPAC name of 2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate (CID 166903614) is 2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate.
What is the SMILES notation for 2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate?
The canonical SMILES for 2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate is CCCC(=O)OCCOc1ccc(C(=O)c2ccccc2)c(O)c1.
What is the InChIKey of 2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate?
The InChIKey is RXQBQLNXSBOADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-2-6-18(21)24-12-11-23-15-9-10-16(17(20)13-15)19(22)14-7-4-3-5-8-14/h3-5,7-10,13,20H,2,6,11-12H2,1H3.
What are the key properties of 2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate?
2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate has a molecular weight of 328.36 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate is sourced from PubChem (CID 166903614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).