1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione

C17H20ClNO4 — CID 110581868

IUPAC1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(O)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H20ClNO4/c1-2-3-10-23-11-4-9-19-16(21)14(15(20)17(19)22)12-5-7-13(18)8-6-12/h5-8,20H,2-4,9-11H2,1H3
InChIKeyHKTNKBALUKTZGU-UHFFFAOYSA-N
MW337.80 g/mol
LogP3.18
Rot. Bonds8

About 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione

1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione (PubChem CID 110581868) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione
PubChem CID110581868
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(O)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H20ClNO4/c1-2-3-10-23-11-4-9-19-16(21)14(15(20)17(19)22)12-5-7-13(18)8-6-12/h5-8,20H,2-4,9-11H2,1H3
InChIKeyHKTNKBALUKTZGU-UHFFFAOYSA-N
XLogP3.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584347
3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110581858
3-[bis(2-methoxyethyl)amino]-1-(3-butoxypropyl)-4-(4-chlorophenyl)pyrrole-2,5-dione
CID 110570159
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110570148
1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110549449
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione
CID 110584348
N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide
CID 110581319
3-(4-chlorophenyl)-4-hydroxy-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110581863
1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593113
1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544344
1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110568535
3-chloro-1-(3-ethoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584216

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione (CID 110581868) is 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione is CCCCOCCCN1C(=O)C(O)=C(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione?
The InChIKey is HKTNKBALUKTZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-2-3-10-23-11-4-9-19-16(21)14(15(20)17(19)22)12-5-7-13(18)8-6-12/h5-8,20H,2-4,9-11H2,1H3.
What are the key properties of 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione?
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione has a molecular weight of 337.80 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 110581868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).