[4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone

C30H28O5 — CID 58175145

IUPAC[4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCCCCOc2ccc(Cc3ccccc3)c(O)c2)cc1O
InChIInChI=1S/C30H28O5/c31-28-20-25(14-13-24(28)19-22-9-3-1-4-10-22)34-17-7-8-18-35-26-15-16-27(29(32)21-26)30(33)23-11-5-2-6-12-23/h1-6,9-16,20-21,31-32H,7-8,17-19H2
InChIKeyWMMFZIONERHAPJ-UHFFFAOYSA-N
MW468.55 g/mol
LogP6.16
Rot. Bonds11

About [4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone

[4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone (PubChem CID 58175145) has the molecular formula C30H28O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is [4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone
PubChem CID58175145
Molecular FormulaC30H28O5
Molecular Weight468.55 g/mol
Exact Mass468.19
IUPAC Name[4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCCCCOc2ccc(Cc3ccccc3)c(O)c2)cc1O
InChIInChI=1S/C30H28O5/c31-28-20-25(14-13-24(28)19-22-9-3-1-4-10-22)34-17-7-8-18-35-26-15-16-27(29(32)21-26)30(33)23-11-5-2-6-12-23/h1-6,9-16,20-21,31-32H,7-8,17-19H2
InChIKeyWMMFZIONERHAPJ-UHFFFAOYSA-N
XLogP6.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-4-(3-hydroxypropoxy)phenyl]-phenylmethanone
CID 10945581
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
[4-(6-aminohexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 54336810
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
2-benzyl-5-octoxyphenol
CID 143162484
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide
CID 163408720
ethoxyethane;[4-(3-ethoxypropoxy)-2-hydroxyphenyl]-phenylmethanone
CID 162734558
1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione
CID 67587668
[4-[2-(dimethylamino)ethoxy]-2-hydroxyphenyl]-phenylmethanone
CID 3019350

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone?
The IUPAC name of [4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone (CID 58175145) is [4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone.
What is the SMILES notation for [4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone?
The canonical SMILES for [4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(OCCCCOc2ccc(Cc3ccccc3)c(O)c2)cc1O.
What is the InChIKey of [4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone?
The InChIKey is WMMFZIONERHAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O5/c31-28-20-25(14-13-24(28)19-22-9-3-1-4-10-22)34-17-7-8-18-35-26-15-16-27(29(32)21-26)30(33)23-11-5-2-6-12-23/h1-6,9-16,20-21,31-32H,7-8,17-19H2.
What are the key properties of [4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone?
[4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone has a molecular weight of 468.55 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone is sourced from PubChem (CID 58175145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).