butyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate

C28H30O6 — CID 71221539

IUPACbutyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate
SMILESCCCCOC(=O)CCCOc1ccc(C(=O)c2ccc(-c3ccc(CO)cc3)cc2)c(O)c1
InChIInChI=1S/C28H30O6/c1-2-3-16-34-27(31)5-4-17-33-24-14-15-25(26(30)18-24)28(32)23-12-10-22(11-13-23)21-8-6-20(19-29)7-9-21/h6-15,18,29-30H,2-5,16-17,19H2,1H3
InChIKeyJGKKXQUSKBRFGY-UHFFFAOYSA-N
MW462.54 g/mol
LogP5.28
Rot. Bonds12

About butyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate

butyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate (PubChem CID 71221539) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is butyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate.

Molecular Properties

Compound Namebutyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate
PubChem CID71221539
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Namebutyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate
SMILESCCCCOC(=O)CCCOc1ccc(C(=O)c2ccc(-c3ccc(CO)cc3)cc2)c(O)c1
InChIInChI=1S/C28H30O6/c1-2-3-16-34-27(31)5-4-17-33-24-14-15-25(26(30)18-24)28(32)23-12-10-22(11-13-23)21-8-6-20(19-29)7-9-21/h6-15,18,29-30H,2-5,16-17,19H2,1H3
InChIKeyJGKKXQUSKBRFGY-UHFFFAOYSA-N
XLogP5.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate
CID 166903614
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
3-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]propyl 2-oxobutanoate
CID 57107066
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate
CID 135979317
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
butyl 2-[4-(hydroxymethyl)phenoxy]acetate
CID 54941444
bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone
CID 162086592
[2-hydroxy-4-(3-hydroxypropoxy)phenyl]-phenylmethanone
CID 10945581
(2-hydroxy-4-propan-2-yloxyphenyl)-(4-propoxyphenyl)methanone
CID 135325809

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate?
The IUPAC name of butyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate (CID 71221539) is butyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate.
What is the SMILES notation for butyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate?
The canonical SMILES for butyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate is CCCCOC(=O)CCCOc1ccc(C(=O)c2ccc(-c3ccc(CO)cc3)cc2)c(O)c1.
What is the InChIKey of butyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate?
The InChIKey is JGKKXQUSKBRFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6/c1-2-3-16-34-27(31)5-4-17-33-24-14-15-25(26(30)18-24)28(32)23-12-10-22(11-13-23)21-8-6-20(19-29)7-9-21/h6-15,18,29-30H,2-5,16-17,19H2,1H3.
What are the key properties of butyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate?
butyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate has a molecular weight of 462.54 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate is sourced from PubChem (CID 71221539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).