1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione

C23H23NO5 — CID 67587668

IUPAC1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione
SMILESO=C(c1ccccc1)c1ccc(OCCCCCCN2C(=O)C=CC2=O)cc1O
InChIInChI=1S/C23H23NO5/c25-20-16-18(10-11-19(20)23(28)17-8-4-3-5-9-17)29-15-7-2-1-6-14-24-21(26)12-13-22(24)27/h3-5,8-13,16,25H,1-2,6-7,14-15H2
InChIKeyKKPPRXPLKGMUFW-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.49
Rot. Bonds10

About 1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione

1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione (PubChem CID 67587668) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione
PubChem CID67587668
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione
SMILESO=C(c1ccccc1)c1ccc(OCCCCCCN2C(=O)C=CC2=O)cc1O
InChIInChI=1S/C23H23NO5/c25-20-16-18(10-11-19(20)23(28)17-8-4-3-5-9-17)29-15-7-2-1-6-14-24-21(26)12-13-22(24)27/h3-5,8-13,16,25H,1-2,6-7,14-15H2
InChIKeyKKPPRXPLKGMUFW-UHFFFAOYSA-N
XLogP3.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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
[4-(6-aminohexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 54336810
[2-hydroxy-4-(3-hydroxypropoxy)phenyl]-phenylmethanone
CID 10945581
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
[4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone
CID 58175145
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
2-[(4-benzoyl-3-hydroxyphenoxy)methyl]isoindole-1,3-dione
CID 146550400
ethoxyethane;[4-(3-ethoxypropoxy)-2-hydroxyphenyl]-phenylmethanone
CID 162734558

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione?
The IUPAC name of 1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione (CID 67587668) is 1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione is O=C(c1ccccc1)c1ccc(OCCCCCCN2C(=O)C=CC2=O)cc1O.
What is the InChIKey of 1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione?
The InChIKey is KKPPRXPLKGMUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c25-20-16-18(10-11-19(20)23(28)17-8-4-3-5-9-17)29-15-7-2-1-6-14-24-21(26)12-13-22(24)27/h3-5,8-13,16,25H,1-2,6-7,14-15H2.
What are the key properties of 1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione?
1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione has a molecular weight of 393.44 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione is sourced from PubChem (CID 67587668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).