1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

C26H31ClN2O3 — CID 110589142

IUPAC1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(Nc2cccc(Cl)c2C)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C26H31ClN2O3/c1-5-6-14-32-15-8-13-29-25(30)23(20-12-11-17(2)18(3)16-20)24(26(29)31)28-22-10-7-9-21(27)19(22)4/h7,9-12,16,28H,5-6,8,13-15H2,1-4H3
InChIKeyHTHWPTBTRNXPRK-UHFFFAOYSA-N
MW455.00 g/mol
LogP5.66
Rot. Bonds10

About 1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110589142) has the molecular formula C26H31ClN2O3 and a molecular weight of 455.00 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110589142
Molecular FormulaC26H31ClN2O3
Molecular Weight455.00 g/mol
Exact Mass454.20
IUPAC Name1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(Nc2cccc(Cl)c2C)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C26H31ClN2O3/c1-5-6-14-32-15-8-13-29-25(30)23(20-12-11-17(2)18(3)16-20)24(26(29)31)28-22-10-7-9-21(27)19(22)4/h7,9-12,16,28H,5-6,8,13-15H2,1-4H3
InChIKeyHTHWPTBTRNXPRK-UHFFFAOYSA-N
XLogP5.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 55.66
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-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589144
1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593113
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110587918
1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584347
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589165
3-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594589
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110588965
1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110549449
3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-propylpyrrole-2,5-dione
CID 110588845
3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588520
3-(3-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)-1-methylpyrrole-2,5-dione
CID 110596964
N-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596461

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (CID 110589142) is 1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is CCCCOCCCN1C(=O)C(Nc2cccc(Cl)c2C)=C(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is HTHWPTBTRNXPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O3/c1-5-6-14-32-15-8-13-29-25(30)23(20-12-11-17(2)18(3)16-20)24(26(29)31)28-22-10-7-9-21(27)19(22)4/h7,9-12,16,28H,5-6,8,13-15H2,1-4H3.
What are the key properties of 1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 455.00 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110589142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).