3-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]propyl 2-oxobutanoate

C21H22O7 — CID 57107066

IUPAC3-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]propyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCCOc1ccc(C(=O)c2ccc(OC)cc2)c(O)c1
InChIInChI=1S/C21H22O7/c1-3-18(22)21(25)28-12-4-11-27-16-9-10-17(19(23)13-16)20(24)14-5-7-15(26-2)8-6-14/h5-10,13,23H,3-4,11-12H2,1-2H3
InChIKeyHRZKQQFDVROEIR-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.92
Rot. Bonds10

About 3-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]propyl 2-oxobutanoate

3-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]propyl 2-oxobutanoate (PubChem CID 57107066) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is 3-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]propyl 2-oxobutanoate.

Molecular Properties

Compound Name3-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]propyl 2-oxobutanoate
PubChem CID57107066
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name3-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]propyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCCOc1ccc(C(=O)c2ccc(OC)cc2)c(O)c1
InChIInChI=1S/C21H22O7/c1-3-18(22)21(25)28-12-4-11-27-16-9-10-17(19(23)13-16)20(24)14-5-7-15(26-2)8-6-14/h5-10,13,23H,3-4,11-12H2,1-2H3
InChIKeyHRZKQQFDVROEIR-UHFFFAOYSA-N
XLogP2.92
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]acetaldehyde
CID 54363889
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
butyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate
CID 71221539
ethoxyethane;[4-(3-ethoxypropoxy)-2-hydroxyphenyl]-phenylmethanone
CID 162734558
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745
2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate
CID 166903614
4-(2-hydroxy-4-methoxybenzoyl)benzoic acid
CID 22162022
[2-hydroxy-4-(3-hydroxypropoxy)phenyl]-phenylmethanone
CID 10945581
4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid
CID 101277642
carbanide;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;yttrium
CID 158307427

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]propyl 2-oxobutanoate?
The IUPAC name of 3-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]propyl 2-oxobutanoate (CID 57107066) is 3-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]propyl 2-oxobutanoate.
What is the SMILES notation for 3-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]propyl 2-oxobutanoate?
The canonical SMILES for 3-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]propyl 2-oxobutanoate is CCC(=O)C(=O)OCCCOc1ccc(C(=O)c2ccc(OC)cc2)c(O)c1.
What is the InChIKey of 3-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]propyl 2-oxobutanoate?
The InChIKey is HRZKQQFDVROEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7/c1-3-18(22)21(25)28-12-4-11-27-16-9-10-17(19(23)13-16)20(24)14-5-7-15(26-2)8-6-14/h5-10,13,23H,3-4,11-12H2,1-2H3.
What are the key properties of 3-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]propyl 2-oxobutanoate?
3-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]propyl 2-oxobutanoate has a molecular weight of 386.40 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]propyl 2-oxobutanoate is sourced from PubChem (CID 57107066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).